3-(4-aminophenyl)-6,7-difluoro-1H-quinazoline-2,4-dione;tert-butyl N-(4-aminophenyl)carbamate;tert-butyl N-[4-(6,7-difluoro-2,4-dioxo-1H-quinazolin-3-yl)phenyl]carbamate;tert-butyl 2,2-dimethylpropanoate;methyl 2-amino-4,5-difluorobenzoate;methyl 4,5-difluoro-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoylamino]benzoate;methyl 4,5-difluoro-2-[(4-nitrophenoxy)carbonylamino]benzoate;(4-nitrophenyl) carbonochloridate;hydrochloride

C103H103Cl2F10N15O27 — CID 158701475

IUPAC3-(4-aminophenyl)-6,7-difluoro-1H-quinazoline-2,4-dione;tert-butyl N-(4-aminophenyl)carbamate;tert-butyl N-[4-(6,7-difluoro-2,4-dioxo-1H-quinazolin-3-yl)phenyl]carbamate;tert-butyl 2,2-dimethylpropanoate;methyl 2-amino-4,5-difluorobenzoate;methyl 4,5-difluoro-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoylamino]benzoate;methyl 4,5-difluoro-2-[(4-nitrophenoxy)carbonylamino]benzoate;(4-nitrophenyl) carbonochloridate;hydrochloride
SMILESCC(C)(C)OC(=O)C(C)(C)C.CC(C)(C)OC(=O)Nc1ccc(-n2c(=O)[nH]c3cc(F)c(F)cc3c2=O)cc1.CC(C)(C)OC(=O)Nc1ccc(N)cc1.COC(=O)c1cc(F)c(F)cc1N.COC(=O)c1cc(F)c(F)cc1NC(=O)Nc1ccc(NC(=O)OC(C)(C)C)cc1.COC(=O)c1cc(F)c(F)cc1NC(=O)Oc1ccc([N+](=O)[O-])cc1.Cl.Nc1ccc(-n2c(=O)[nH]c3cc(F)c(F)cc3c2=O)cc1.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H21F2N3O5.C19H17F2N3O4.C15H10F2N2O6.C14H9F2N3O2.C11H16N2O2.C9H18O2.C8H7F2NO2.C7H4ClNO4.ClH/c1-20(2,3)30-19(28)24-12-7-5-11(6-8-12)23-18(27)25-16-10-15(22)14(21)9-13(16)17(26)29-4;1-19(2,3)28-18(27)22-10-4-6-11(7-5-10)24-16(25)12-8-13(20)14(21)9-15(12)23-17(24)26;1-24-14(20)10-6-11(16)12(17)7-13(10)18-15(21)25-9-4-2-8(3-5-9)19(22)23;15-10-5-9-12(6-11(10)16)18-14(21)19(13(9)20)8-3-1-7(17)2-4-8;1-11(2,3)15-10(14)13-9-6-4-8(12)5-7-9;1-8(2,3)7(10)11-9(4,5)6;1-13-8(12)4-2-5(9)6(10)3-7(4)11;8-7(10)13-6-3-1-5(2-4-6)9(11)12;/h5-10H,1-4H3,(H,24,28)(H2,23,25,27);4-9H,1-3H3,(H,22,27)(H,23,26);2-7H,1H3,(H,18,21);1-6H,17H2,(H,18,21);4-7H,12H2,1-3H3,(H,13,14);1-6H3;2-3H,11H2,1H3;1-4H;1H
InChIKeyXQFYRFKIHFFKJA-UHFFFAOYSA-N
MW2243.92 g/mol
LogP21.93
Rot. Bonds15

About 3-(4-aminophenyl)-6,7-difluoro-1H-quinazoline-2,4-dione;tert-butyl N-(4-aminophenyl)carbamate;tert-butyl N-[4-(6,7-difluoro-2,4-dioxo-1H-quinazolin-3-yl)phenyl]carbamate;tert-butyl 2,2-dimethylpropanoate;methyl 2-amino-4,5-difluorobenzoate;methyl 4,5-difluoro-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoylamino]benzoate;methyl 4,5-difluoro-2-[(4-nitrophenoxy)carbonylamino]benzoate;(4-nitrophenyl) carbonochloridate;hydrochloride

3-(4-aminophenyl)-6,7-difluoro-1H-quinazoline-2,4-dione;tert-butyl N-(4-aminophenyl)carbamate;tert-butyl N-[4-(6,7-difluoro-2,4-dioxo-1H-quinazolin-3-yl)phenyl]carbamate;tert-butyl 2,2-dimethylpropanoate;methyl 2-amino-4,5-difluorobenzoate;methyl 4,5-difluoro-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoylamino]benzoate;methyl 4,5-difluoro-2-[(4-nitrophenoxy)carbonylamino]benzoate;(4-nitrophenyl) carbonochloridate;hydrochloride (PubChem CID 158701475) has the molecular formula C103H103Cl2F10N15O27 and a molecular weight of 2243.92 g/mol. Its IUPAC name is 3-(4-aminophenyl)-6,7-difluoro-1H-quinazoline-2,4-dione;tert-butyl N-(4-aminophenyl)carbamate;tert-butyl N-[4-(6,7-difluoro-2,4-dioxo-1H-quinazolin-3-yl)phenyl]carbamate;tert-butyl 2,2-dimethylpropanoate;methyl 2-amino-4,5-difluorobenzoate;methyl 4,5-difluoro-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoylamino]benzoate;methyl 4,5-difluoro-2-[(4-nitrophenoxy)carbonylamino]benzoate;(4-nitrophenyl) carbonochloridate;hydrochloride.

Molecular Properties

Compound Name3-(4-aminophenyl)-6,7-difluoro-1H-quinazoline-2,4-dione;tert-butyl N-(4-aminophenyl)carbamate;tert-butyl N-[4-(6,7-difluoro-2,4-dioxo-1H-quinazolin-3-yl)phenyl]carbamate;tert-butyl 2,2-dimethylpropanoate;methyl 2-amino-4,5-difluorobenzoate;methyl 4,5-difluoro-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoylamino]benzoate;methyl 4,5-difluoro-2-[(4-nitrophenoxy)carbonylamino]benzoate;(4-nitrophenyl) carbonochloridate;hydrochloride
PubChem CID158701475
Molecular FormulaC103H103Cl2F10N15O27
Molecular Weight2243.92 g/mol
Exact Mass2241.64
IUPAC Name3-(4-aminophenyl)-6,7-difluoro-1H-quinazoline-2,4-dione;tert-butyl N-(4-aminophenyl)carbamate;tert-butyl N-[4-(6,7-difluoro-2,4-dioxo-1H-quinazolin-3-yl)phenyl]carbamate;tert-butyl 2,2-dimethylpropanoate;methyl 2-amino-4,5-difluorobenzoate;methyl 4,5-difluoro-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoylamino]benzoate;methyl 4,5-difluoro-2-[(4-nitrophenoxy)carbonylamino]benzoate;(4-nitrophenyl) carbonochloridate;hydrochloride
SMILESCC(C)(C)OC(=O)C(C)(C)C.CC(C)(C)OC(=O)Nc1ccc(-n2c(=O)[nH]c3cc(F)c(F)cc3c2=O)cc1.CC(C)(C)OC(=O)Nc1ccc(N)cc1.COC(=O)c1cc(F)c(F)cc1N.COC(=O)c1cc(F)c(F)cc1NC(=O)Nc1ccc(NC(=O)OC(C)(C)C)cc1.COC(=O)c1cc(F)c(F)cc1NC(=O)Oc1ccc([N+](=O)[O-])cc1.Cl.Nc1ccc(-n2c(=O)[nH]c3cc(F)c(F)cc3c2=O)cc1.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H21F2N3O5.C19H17F2N3O4.C15H10F2N2O6.C14H9F2N3O2.C11H16N2O2.C9H18O2.C8H7F2NO2.C7H4ClNO4.ClH/c1-20(2,3)30-19(28)24-12-7-5-11(6-8-12)23-18(27)25-16-10-15(22)14(21)9-13(16)17(26)29-4;1-19(2,3)28-18(27)22-10-4-6-11(7-5-10)24-16(25)12-8-13(20)14(21)9-15(12)23-17(24)26;1-24-14(20)10-6-11(16)12(17)7-13(10)18-15(21)25-9-4-2-8(3-5-9)19(22)23;15-10-5-9-12(6-11(10)16)18-14(21)19(13(9)20)8-3-1-7(17)2-4-8;1-11(2,3)15-10(14)13-9-6-4-8(12)5-7-9;1-8(2,3)7(10)11-9(4,5)6;1-13-8(12)4-2-5(9)6(10)3-7(4)11;8-7(10)13-6-3-1-5(2-4-6)9(11)12;/h5-10H,1-4H3,(H,24,28)(H2,23,25,27);4-9H,1-3H3,(H,22,27)(H,23,26);2-7H,1H3,(H,18,21);1-6H,17H2,(H,18,21);4-7H,12H2,1-3H3,(H,13,14);1-6H3;2-3H,11H2,1H3;1-4H;1H
InChIKeyXQFYRFKIHFFKJA-UHFFFAOYSA-N
XLogP21.93
TPSA600.01 Ų
H-Bond Donors11
H-Bond Acceptors32
Rotatable Bonds15
Heavy Atoms157
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002243.92
LogP ≤ 521.93
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze 3-(4-aminophenyl)-6,7-difluoro-1H-quinazoline-2,4-dione;tert-butyl N-(4-aminophenyl)carbamate;tert-butyl N-[4-(6,7-difluoro-2,4-dioxo-1H-quinazolin-3-yl)phenyl]carbamate;tert-butyl 2,2-dimethylpropanoate;methyl 2-amino-4,5-difluorobenzoate;methyl 4,5-difluoro-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoylamino]benzoate;methyl 4,5-difluoro-2-[(4-nitrophenoxy)carbonylamino]benzoate;(4-nitrophenyl) carbonochloridate;hydrochloride with MolForge

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Related Compounds

tert-butyl N-[4-(6,7-difluoro-2,4-dioxo-1H-quinazolin-3-yl)phenyl]carbamate
CID 24777989
methyl 4,5-difluoro-2-[(4-nitrophenyl)methoxycarbonylamino]benzoate
CID 169223443
tert-butyl 5-[[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[4-[(4-nitrophenoxy)carbonylamino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;(4-nitrophenyl) carbonochloridate
CID 158162746
methyl 4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]benzoate
CID 59556258
(4-nitrophenyl) N-[4-[tris(4-tert-butylphenyl)methyl]phenyl]carbamate
CID 11411276
methyl 2-methoxy-5-[(4-nitrophenoxy)carbonylamino]benzoate
CID 58572101
sodium;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;hydride
CID 174550376
(4-nitrophenyl) N-[3-amino-4-(trifluoromethyl)phenyl]carbamate
CID 121257466
methyl 4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 65142670
(4-nitrophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7021877
1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[(5-nitrofuran-2-yl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea
CID 21056484
tert-butyl N-(2-aminophenyl)carbamate;tert-butyl N-(4-aminophenyl)carbamate
CID 159167301

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-6,7-difluoro-1H-quinazoline-2,4-dione;tert-butyl N-(4-aminophenyl)carbamate;tert-butyl N-[4-(6,7-difluoro-2,4-dioxo-1H-quinazolin-3-yl)phenyl]carbamate;tert-butyl 2,2-dimethylpropanoate;methyl 2-amino-4,5-difluorobenzoate;methyl 4,5-difluoro-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoylamino]benzoate;methyl 4,5-difluoro-2-[(4-nitrophenoxy)carbonylamino]benzoate;(4-nitrophenyl) carbonochloridate;hydrochloride?
The IUPAC name of 3-(4-aminophenyl)-6,7-difluoro-1H-quinazoline-2,4-dione;tert-butyl N-(4-aminophenyl)carbamate;tert-butyl N-[4-(6,7-difluoro-2,4-dioxo-1H-quinazolin-3-yl)phenyl]carbamate;tert-butyl 2,2-dimethylpropanoate;methyl 2-amino-4,5-difluorobenzoate;methyl 4,5-difluoro-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoylamino]benzoate;methyl 4,5-difluoro-2-[(4-nitrophenoxy)carbonylamino]benzoate;(4-nitrophenyl) carbonochloridate;hydrochloride (CID 158701475) is 3-(4-aminophenyl)-6,7-difluoro-1H-quinazoline-2,4-dione;tert-butyl N-(4-aminophenyl)carbamate;tert-butyl N-[4-(6,7-difluoro-2,4-dioxo-1H-quinazolin-3-yl)phenyl]carbamate;tert-butyl 2,2-dimethylpropanoate;methyl 2-amino-4,5-difluorobenzoate;methyl 4,5-difluoro-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoylamino]benzoate;methyl 4,5-difluoro-2-[(4-nitrophenoxy)carbonylamino]benzoate;(4-nitrophenyl) carbonochloridate;hydrochloride.
What is the SMILES notation for 3-(4-aminophenyl)-6,7-difluoro-1H-quinazoline-2,4-dione;tert-butyl N-(4-aminophenyl)carbamate;tert-butyl N-[4-(6,7-difluoro-2,4-dioxo-1H-quinazolin-3-yl)phenyl]carbamate;tert-butyl 2,2-dimethylpropanoate;methyl 2-amino-4,5-difluorobenzoate;methyl 4,5-difluoro-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoylamino]benzoate;methyl 4,5-difluoro-2-[(4-nitrophenoxy)carbonylamino]benzoate;(4-nitrophenyl) carbonochloridate;hydrochloride?
The canonical SMILES for 3-(4-aminophenyl)-6,7-difluoro-1H-quinazoline-2,4-dione;tert-butyl N-(4-aminophenyl)carbamate;tert-butyl N-[4-(6,7-difluoro-2,4-dioxo-1H-quinazolin-3-yl)phenyl]carbamate;tert-butyl 2,2-dimethylpropanoate;methyl 2-amino-4,5-difluorobenzoate;methyl 4,5-difluoro-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoylamino]benzoate;methyl 4,5-difluoro-2-[(4-nitrophenoxy)carbonylamino]benzoate;(4-nitrophenyl) carbonochloridate;hydrochloride is CC(C)(C)OC(=O)C(C)(C)C.CC(C)(C)OC(=O)Nc1ccc(-n2c(=O)[nH]c3cc(F)c(F)cc3c2=O)cc1.CC(C)(C)OC(=O)Nc1ccc(N)cc1.COC(=O)c1cc(F)c(F)cc1N.COC(=O)c1cc(F)c(F)cc1NC(=O)Nc1ccc(NC(=O)OC(C)(C)C)cc1.COC(=O)c1cc(F)c(F)cc1NC(=O)Oc1ccc([N+](=O)[O-])cc1.Cl.Nc1ccc(-n2c(=O)[nH]c3cc(F)c(F)cc3c2=O)cc1.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-aminophenyl)-6,7-difluoro-1H-quinazoline-2,4-dione;tert-butyl N-(4-aminophenyl)carbamate;tert-butyl N-[4-(6,7-difluoro-2,4-dioxo-1H-quinazolin-3-yl)phenyl]carbamate;tert-butyl 2,2-dimethylpropanoate;methyl 2-amino-4,5-difluorobenzoate;methyl 4,5-difluoro-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoylamino]benzoate;methyl 4,5-difluoro-2-[(4-nitrophenoxy)carbonylamino]benzoate;(4-nitrophenyl) carbonochloridate;hydrochloride?
The InChIKey is XQFYRFKIHFFKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O5.C19H17F2N3O4.C15H10F2N2O6.C14H9F2N3O2.C11H16N2O2.C9H18O2.C8H7F2NO2.C7H4ClNO4.ClH/c1-20(2,3)30-19(28)24-12-7-5-11(6-8-12)23-18(27)25-16-10-15(22)14(21)9-13(16)17(26)29-4;1-19(2,3)28-18(27)22-10-4-6-11(7-5-10)24-16(25)12-8-13(20)14(21)9-15(12)23-17(24)26;1-24-14(20)10-6-11(16)12(17)7-13(10)18-15(21)25-9-4-2-8(3-5-9)19(22)23;15-10-5-9-12(6-11(10)16)18-14(21)19(13(9)20)8-3-1-7(17)2-4-8;1-11(2,3)15-10(14)13-9-6-4-8(12)5-7-9;1-8(2,3)7(10)11-9(4,5)6;1-13-8(12)4-2-5(9)6(10)3-7(4)11;8-7(10)13-6-3-1-5(2-4-6)9(11)12;/h5-10H,1-4H3,(H,24,28)(H2,23,25,27);4-9H,1-3H3,(H,22,27)(H,23,26);2-7H,1H3,(H,18,21);1-6H,17H2,(H,18,21);4-7H,12H2,1-3H3,(H,13,14);1-6H3;2-3H,11H2,1H3;1-4H;1H.
What are the key properties of 3-(4-aminophenyl)-6,7-difluoro-1H-quinazoline-2,4-dione;tert-butyl N-(4-aminophenyl)carbamate;tert-butyl N-[4-(6,7-difluoro-2,4-dioxo-1H-quinazolin-3-yl)phenyl]carbamate;tert-butyl 2,2-dimethylpropanoate;methyl 2-amino-4,5-difluorobenzoate;methyl 4,5-difluoro-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoylamino]benzoate;methyl 4,5-difluoro-2-[(4-nitrophenoxy)carbonylamino]benzoate;(4-nitrophenyl) carbonochloridate;hydrochloride?
3-(4-aminophenyl)-6,7-difluoro-1H-quinazoline-2,4-dione;tert-butyl N-(4-aminophenyl)carbamate;tert-butyl N-[4-(6,7-difluoro-2,4-dioxo-1H-quinazolin-3-yl)phenyl]carbamate;tert-butyl 2,2-dimethylpropanoate;methyl 2-amino-4,5-difluorobenzoate;methyl 4,5-difluoro-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoylamino]benzoate;methyl 4,5-difluoro-2-[(4-nitrophenoxy)carbonylamino]benzoate;(4-nitrophenyl) carbonochloridate;hydrochloride has a molecular weight of 2243.92 g/mol, XLogP of 21.93, 15 rotatable bonds, 11 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-6,7-difluoro-1H-quinazoline-2,4-dione;tert-butyl N-(4-aminophenyl)carbamate;tert-butyl N-[4-(6,7-difluoro-2,4-dioxo-1H-quinazolin-3-yl)phenyl]carbamate;tert-butyl 2,2-dimethylpropanoate;methyl 2-amino-4,5-difluorobenzoate;methyl 4,5-difluoro-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoylamino]benzoate;methyl 4,5-difluoro-2-[(4-nitrophenoxy)carbonylamino]benzoate;(4-nitrophenyl) carbonochloridate;hydrochloride is sourced from PubChem (CID 158701475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).