2-chloro-7-[5-fluoro-2-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;3-fluoro-4-(4-methylimidazol-1-yl)aniline;N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-7-[5-fluoro-2-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine

C48H39ClF10N12O2 — CID 159218647

IUPAC2-chloro-7-[5-fluoro-2-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;3-fluoro-4-(4-methylimidazol-1-yl)aniline;N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-7-[5-fluoro-2-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
SMILESCN1c2nc(Cl)ncc2OCC1c1cc(F)ccc1C(F)(F)F.Cc1cn(-c2ccc(N)cc2F)cn1.Cc1cn(-c2ccc(Nc3ncc4c(n3)N(C)C(c3cc(F)ccc3C(F)(F)F)CO4)cc2F)cn1
InChIInChI=1S/C24H19F5N6O.C14H10ClF4N3O.C10H10FN3/c1-13-10-35(12-31-13)19-6-4-15(8-18(19)26)32-23-30-9-21-22(33-23)34(2)20(11-36-21)16-7-14(25)3-5-17(16)24(27,28)29;1-22-10(6-23-11-5-20-13(15)21-12(11)22)8-4-7(16)2-3-9(8)14(17,18)19;1-7-5-14(6-13-7)10-3-2-8(12)4-9(10)11/h3-10,12,20H,11H2,1-2H3,(H,30,32,33);2-5,10H,6H2,1H3;2-6H,12H2,1H3
InChIKeyKRKDRKRCDOSICD-UHFFFAOYSA-N
MW1041.35 g/mol
LogP11.34
Rot. Bonds6

About 2-chloro-7-[5-fluoro-2-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;3-fluoro-4-(4-methylimidazol-1-yl)aniline;N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-7-[5-fluoro-2-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine

2-chloro-7-[5-fluoro-2-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;3-fluoro-4-(4-methylimidazol-1-yl)aniline;N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-7-[5-fluoro-2-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine (PubChem CID 159218647) has the molecular formula C48H39ClF10N12O2 and a molecular weight of 1041.35 g/mol. Its IUPAC name is 2-chloro-7-[5-fluoro-2-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;3-fluoro-4-(4-methylimidazol-1-yl)aniline;N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-7-[5-fluoro-2-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine.

Molecular Properties

Compound Name2-chloro-7-[5-fluoro-2-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;3-fluoro-4-(4-methylimidazol-1-yl)aniline;N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-7-[5-fluoro-2-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
PubChem CID159218647
Molecular FormulaC48H39ClF10N12O2
Molecular Weight1041.35 g/mol
Exact Mass1040.28
IUPAC Name2-chloro-7-[5-fluoro-2-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;3-fluoro-4-(4-methylimidazol-1-yl)aniline;N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-7-[5-fluoro-2-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
SMILESCN1c2nc(Cl)ncc2OCC1c1cc(F)ccc1C(F)(F)F.Cc1cn(-c2ccc(N)cc2F)cn1.Cc1cn(-c2ccc(Nc3ncc4c(n3)N(C)C(c3cc(F)ccc3C(F)(F)F)CO4)cc2F)cn1
InChIInChI=1S/C24H19F5N6O.C14H10ClF4N3O.C10H10FN3/c1-13-10-35(12-31-13)19-6-4-15(8-18(19)26)32-23-30-9-21-22(33-23)34(2)20(11-36-21)16-7-14(25)3-5-17(16)24(27,28)29;1-22-10(6-23-11-5-20-13(15)21-12(11)22)8-4-7(16)2-3-9(8)14(17,18)19;1-7-5-14(6-13-7)10-3-2-8(12)4-9(10)11/h3-10,12,20H,11H2,1-2H3,(H,30,32,33);2-5,10H,6H2,1H3;2-6H,12H2,1H3
InChIKeyKRKDRKRCDOSICD-UHFFFAOYSA-N
XLogP11.34
TPSA150.19 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001041.35
LogP ≤ 511.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-chloro-7-[5-fluoro-2-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;3-fluoro-4-(4-methylimidazol-1-yl)aniline;N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-7-[5-fluoro-2-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-[5-fluoro-2-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;3-fluoro-4-(4-methylimidazol-1-yl)aniline;N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-7-[5-fluoro-2-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?
The IUPAC name of 2-chloro-7-[5-fluoro-2-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;3-fluoro-4-(4-methylimidazol-1-yl)aniline;N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-7-[5-fluoro-2-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine (CID 159218647) is 2-chloro-7-[5-fluoro-2-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;3-fluoro-4-(4-methylimidazol-1-yl)aniline;N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-7-[5-fluoro-2-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine.
What is the SMILES notation for 2-chloro-7-[5-fluoro-2-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;3-fluoro-4-(4-methylimidazol-1-yl)aniline;N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-7-[5-fluoro-2-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?
The canonical SMILES for 2-chloro-7-[5-fluoro-2-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;3-fluoro-4-(4-methylimidazol-1-yl)aniline;N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-7-[5-fluoro-2-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine is CN1c2nc(Cl)ncc2OCC1c1cc(F)ccc1C(F)(F)F.Cc1cn(-c2ccc(N)cc2F)cn1.Cc1cn(-c2ccc(Nc3ncc4c(n3)N(C)C(c3cc(F)ccc3C(F)(F)F)CO4)cc2F)cn1.
What is the InChIKey of 2-chloro-7-[5-fluoro-2-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;3-fluoro-4-(4-methylimidazol-1-yl)aniline;N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-7-[5-fluoro-2-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?
The InChIKey is KRKDRKRCDOSICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F5N6O.C14H10ClF4N3O.C10H10FN3/c1-13-10-35(12-31-13)19-6-4-15(8-18(19)26)32-23-30-9-21-22(33-23)34(2)20(11-36-21)16-7-14(25)3-5-17(16)24(27,28)29;1-22-10(6-23-11-5-20-13(15)21-12(11)22)8-4-7(16)2-3-9(8)14(17,18)19;1-7-5-14(6-13-7)10-3-2-8(12)4-9(10)11/h3-10,12,20H,11H2,1-2H3,(H,30,32,33);2-5,10H,6H2,1H3;2-6H,12H2,1H3.
What are the key properties of 2-chloro-7-[5-fluoro-2-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;3-fluoro-4-(4-methylimidazol-1-yl)aniline;N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-7-[5-fluoro-2-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?
2-chloro-7-[5-fluoro-2-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;3-fluoro-4-(4-methylimidazol-1-yl)aniline;N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-7-[5-fluoro-2-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine has a molecular weight of 1041.35 g/mol, XLogP of 11.34, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-[5-fluoro-2-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;3-fluoro-4-(4-methylimidazol-1-yl)aniline;N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-7-[5-fluoro-2-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine is sourced from PubChem (CID 159218647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).