[4-chloro-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate;3,4-dichloro-2-fluoroaniline;[4-(3,4-dichloro-2-fluoroanilino)-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate

C48H49Cl5F2N6O8 — CID 158865047

IUPAC[4-chloro-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate;3,4-dichloro-2-fluoroaniline;[4-(3,4-dichloro-2-fluoroanilino)-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1cc2ncnc(Cl)c2cc1OC(=O)C(C)(C)C.CC(C)(C)C(=O)Oc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2cc1OC(=O)C(C)(C)C.Nc1ccc(Cl)c(Cl)c1F
InChIInChI=1S/C24H24Cl2FN3O4.C18H21ClN2O4.C6H4Cl2FN/c1-23(2,3)21(31)33-16-9-12-15(10-17(16)34-22(32)24(4,5)6)28-11-29-20(12)30-14-8-7-13(25)18(26)19(14)27;1-17(2,3)15(22)24-12-7-10-11(20-9-21-14(10)19)8-13(12)25-16(23)18(4,5)6;7-3-1-2-4(10)6(9)5(3)8/h7-11H,1-6H3,(H,28,29,30);7-9H,1-6H3;1-2H,10H2
InChIKeyJBCVCHRCWNJTGC-UHFFFAOYSA-N
MW1053.21 g/mol
LogP13.62
Rot. Bonds6

About [4-chloro-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate;3,4-dichloro-2-fluoroaniline;[4-(3,4-dichloro-2-fluoroanilino)-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate

[4-chloro-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate;3,4-dichloro-2-fluoroaniline;[4-(3,4-dichloro-2-fluoroanilino)-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate (PubChem CID 158865047) has the molecular formula C48H49Cl5F2N6O8 and a molecular weight of 1053.21 g/mol. Its IUPAC name is [4-chloro-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate;3,4-dichloro-2-fluoroaniline;[4-(3,4-dichloro-2-fluoroanilino)-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-chloro-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate;3,4-dichloro-2-fluoroaniline;[4-(3,4-dichloro-2-fluoroanilino)-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate
PubChem CID158865047
Molecular FormulaC48H49Cl5F2N6O8
Molecular Weight1053.21 g/mol
Exact Mass1050.20
IUPAC Name[4-chloro-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate;3,4-dichloro-2-fluoroaniline;[4-(3,4-dichloro-2-fluoroanilino)-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1cc2ncnc(Cl)c2cc1OC(=O)C(C)(C)C.CC(C)(C)C(=O)Oc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2cc1OC(=O)C(C)(C)C.Nc1ccc(Cl)c(Cl)c1F
InChIInChI=1S/C24H24Cl2FN3O4.C18H21ClN2O4.C6H4Cl2FN/c1-23(2,3)21(31)33-16-9-12-15(10-17(16)34-22(32)24(4,5)6)28-11-29-20(12)30-14-8-7-13(25)18(26)19(14)27;1-17(2,3)15(22)24-12-7-10-11(20-9-21-14(10)19)8-13(12)25-16(23)18(4,5)6;7-3-1-2-4(10)6(9)5(3)8/h7-11H,1-6H3,(H,28,29,30);7-9H,1-6H3;1-2H,10H2
InChIKeyJBCVCHRCWNJTGC-UHFFFAOYSA-N
XLogP13.62
TPSA194.81 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001053.21
LogP ≤ 513.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-chloro-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate;3,4-dichloro-2-fluoroaniline;[4-(3,4-dichloro-2-fluoroanilino)-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

4-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazoline-4,6-diamine;hydrochloride
CID 174765218
[4-(3-bromo-2-fluoroanilino)-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate
CID 122485643
[4-(3,4-dichloro-2-fluoroanilino)-6-iodoquinazolin-7-yl] acetate
CID 167487783
(4-chloro-7-methoxyquinazolin-6-yl) 2,2-dimethylpropanoate
CID 122446171
[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclobutyl] N-tert-butylcarbamate
CID 167487515
6-(3-aminocyclobutyl)oxy-4-(3,4-dichloro-2-fluoroanilino)quinazolin-7-ol;hydrochloride
CID 167487622
N-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclobutyl]but-2-ynamide
CID 167487807
(E)-3-chloro-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25124396
(4-anilino-7-methoxyquinazolin-6-yl) 2,2-dimethylpropanoate
CID 134271543
[4-(3,4-dichloro-2-fluoroanilino)quinazolin-7-yl] trifluoromethanesulfonate
CID 171852899
[4-(3,4-dichloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 86604092
6-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yloxy)-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine
CID 167424492

Frequently Asked Questions

What is the IUPAC name of [4-chloro-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate;3,4-dichloro-2-fluoroaniline;[4-(3,4-dichloro-2-fluoroanilino)-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-chloro-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate;3,4-dichloro-2-fluoroaniline;[4-(3,4-dichloro-2-fluoroanilino)-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate (CID 158865047) is [4-chloro-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate;3,4-dichloro-2-fluoroaniline;[4-(3,4-dichloro-2-fluoroanilino)-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-chloro-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate;3,4-dichloro-2-fluoroaniline;[4-(3,4-dichloro-2-fluoroanilino)-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-chloro-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate;3,4-dichloro-2-fluoroaniline;[4-(3,4-dichloro-2-fluoroanilino)-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1cc2ncnc(Cl)c2cc1OC(=O)C(C)(C)C.CC(C)(C)C(=O)Oc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2cc1OC(=O)C(C)(C)C.Nc1ccc(Cl)c(Cl)c1F.
What is the InChIKey of [4-chloro-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate;3,4-dichloro-2-fluoroaniline;[4-(3,4-dichloro-2-fluoroanilino)-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate?
The InChIKey is JBCVCHRCWNJTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2FN3O4.C18H21ClN2O4.C6H4Cl2FN/c1-23(2,3)21(31)33-16-9-12-15(10-17(16)34-22(32)24(4,5)6)28-11-29-20(12)30-14-8-7-13(25)18(26)19(14)27;1-17(2,3)15(22)24-12-7-10-11(20-9-21-14(10)19)8-13(12)25-16(23)18(4,5)6;7-3-1-2-4(10)6(9)5(3)8/h7-11H,1-6H3,(H,28,29,30);7-9H,1-6H3;1-2H,10H2.
What are the key properties of [4-chloro-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate;3,4-dichloro-2-fluoroaniline;[4-(3,4-dichloro-2-fluoroanilino)-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate?
[4-chloro-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate;3,4-dichloro-2-fluoroaniline;[4-(3,4-dichloro-2-fluoroanilino)-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate has a molecular weight of 1053.21 g/mol, XLogP of 13.62, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate;3,4-dichloro-2-fluoroaniline;[4-(3,4-dichloro-2-fluoroanilino)-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 158865047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).