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

C54H47Cl3F6N10O4 — CID 159932530

IUPAC2-chloro-7-[4-chloro-2-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-[4-chloro-2-(trifluoromethyl)phenyl]-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;3-methoxy-4-(2-methyl-4-pyridinyl)aniline
SMILESCN1c2nc(Cl)ncc2OCC1c1ccc(Cl)cc1C(F)(F)F.COc1cc(N)ccc1-c1ccnc(C)c1.COc1cc(Nc2ncc3c(n2)N(C)C(c2ccc(Cl)cc2C(F)(F)F)CO3)ccc1-c1ccnc(C)c1
InChIInChI=1S/C27H23ClF3N5O2.C14H10Cl2F3N3O.C13H14N2O/c1-15-10-16(8-9-32-15)19-7-5-18(12-23(19)37-3)34-26-33-13-24-25(35-26)36(2)22(14-38-24)20-6-4-17(28)11-21(20)27(29,30)31;1-22-10(6-23-11-5-20-13(16)21-12(11)22)8-3-2-7(15)4-9(8)14(17,18)19;1-9-7-10(5-6-15-9)12-4-3-11(14)8-13(12)16-2/h4-13,22H,14H2,1-3H3,(H,33,34,35);2-5,10H,6H2,1H3;3-8H,14H2,1-2H3
InChIKeyNZVBQPRVGZDGGX-UHFFFAOYSA-N
MW1120.38 g/mol
LogP13.86
Rot. Bonds8

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

2-chloro-7-[4-chloro-2-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-[4-chloro-2-(trifluoromethyl)phenyl]-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;3-methoxy-4-(2-methyl-4-pyridinyl)aniline (PubChem CID 159932530) has the molecular formula C54H47Cl3F6N10O4 and a molecular weight of 1120.38 g/mol. Its IUPAC name is 2-chloro-7-[4-chloro-2-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-[4-chloro-2-(trifluoromethyl)phenyl]-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;3-methoxy-4-(2-methyl-4-pyridinyl)aniline.

Molecular Properties

Compound Name2-chloro-7-[4-chloro-2-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-[4-chloro-2-(trifluoromethyl)phenyl]-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;3-methoxy-4-(2-methyl-4-pyridinyl)aniline
PubChem CID159932530
Molecular FormulaC54H47Cl3F6N10O4
Molecular Weight1120.38 g/mol
Exact Mass1118.28
IUPAC Name2-chloro-7-[4-chloro-2-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-[4-chloro-2-(trifluoromethyl)phenyl]-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;3-methoxy-4-(2-methyl-4-pyridinyl)aniline
SMILESCN1c2nc(Cl)ncc2OCC1c1ccc(Cl)cc1C(F)(F)F.COc1cc(N)ccc1-c1ccnc(C)c1.COc1cc(Nc2ncc3c(n2)N(C)C(c2ccc(Cl)cc2C(F)(F)F)CO3)ccc1-c1ccnc(C)c1
InChIInChI=1S/C27H23ClF3N5O2.C14H10Cl2F3N3O.C13H14N2O/c1-15-10-16(8-9-32-15)19-7-5-18(12-23(19)37-3)34-26-33-13-24-25(35-26)36(2)22(14-38-24)20-6-4-17(28)11-21(20)27(29,30)31;1-22-10(6-23-11-5-20-13(16)21-12(11)22)8-3-2-7(15)4-9(8)14(17,18)19;1-9-7-10(5-6-15-9)12-4-3-11(14)8-13(12)16-2/h4-13,22H,14H2,1-3H3,(H,33,34,35);2-5,10H,6H2,1H3;3-8H,14H2,1-2H3
InChIKeyNZVBQPRVGZDGGX-UHFFFAOYSA-N
XLogP13.86
TPSA158.79 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001120.38
LogP ≤ 513.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-tert-butyl-3-(3-morpholin-4-ylpropoxy)phenyl]-7-[3-(trifluoromethyl)pyridin-2-yl]pyrido[3,2-d]pyrimidin-4-amine
CID 23537189
N-(3-chlorophenyl)-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-3-methoxyaniline;6-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-5-methyl-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine
CID 91154636
N-[3-methoxy-4-(2-methylpyridin-4-yl)phenyl]-8-[2-(trifluoromethoxy)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 118050487
N-[3-methoxy-4-(2-methylpyridin-4-yl)phenyl]-8-(2,2,2-trifluoroethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 118050572
8-(3,5-difluorophenyl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 118050696
8-(2,4-difluorophenyl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 118051024
N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 118056280
8-(4-fluorophenyl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 118056297
N-[3-methoxy-4-(2-methylpyridin-4-yl)phenyl]-8-[2-(trifluoromethyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 118056299
3-[6-chloro-2-(3-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromen-7-yl]-5-morpholin-4-yl-1,4-dihydropyrido[4,3-d]pyrimidin-2-one
CID 118192425
3-(((6-chloro-2-(3-fluoropyridin-2-yl)-3,4-dihydro-2H-chromen-7-yl)amino)methyl)-N-(4-methoxybenzyl)-4-(trifluoromethyl)pyridin-2-amine
CID 118192707
N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-methyl-7-(3,4,5-trifluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 118238123

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-[4-chloro-2-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-[4-chloro-2-(trifluoromethyl)phenyl]-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;3-methoxy-4-(2-methyl-4-pyridinyl)aniline?
The IUPAC name of 2-chloro-7-[4-chloro-2-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-[4-chloro-2-(trifluoromethyl)phenyl]-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;3-methoxy-4-(2-methyl-4-pyridinyl)aniline (CID 159932530) is 2-chloro-7-[4-chloro-2-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-[4-chloro-2-(trifluoromethyl)phenyl]-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;3-methoxy-4-(2-methyl-4-pyridinyl)aniline.
What is the SMILES notation for 2-chloro-7-[4-chloro-2-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-[4-chloro-2-(trifluoromethyl)phenyl]-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;3-methoxy-4-(2-methyl-4-pyridinyl)aniline?
The canonical SMILES for 2-chloro-7-[4-chloro-2-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-[4-chloro-2-(trifluoromethyl)phenyl]-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;3-methoxy-4-(2-methyl-4-pyridinyl)aniline is CN1c2nc(Cl)ncc2OCC1c1ccc(Cl)cc1C(F)(F)F.COc1cc(N)ccc1-c1ccnc(C)c1.COc1cc(Nc2ncc3c(n2)N(C)C(c2ccc(Cl)cc2C(F)(F)F)CO3)ccc1-c1ccnc(C)c1.
What is the InChIKey of 2-chloro-7-[4-chloro-2-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-[4-chloro-2-(trifluoromethyl)phenyl]-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;3-methoxy-4-(2-methyl-4-pyridinyl)aniline?
The InChIKey is NZVBQPRVGZDGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF3N5O2.C14H10Cl2F3N3O.C13H14N2O/c1-15-10-16(8-9-32-15)19-7-5-18(12-23(19)37-3)34-26-33-13-24-25(35-26)36(2)22(14-38-24)20-6-4-17(28)11-21(20)27(29,30)31;1-22-10(6-23-11-5-20-13(16)21-12(11)22)8-3-2-7(15)4-9(8)14(17,18)19;1-9-7-10(5-6-15-9)12-4-3-11(14)8-13(12)16-2/h4-13,22H,14H2,1-3H3,(H,33,34,35);2-5,10H,6H2,1H3;3-8H,14H2,1-2H3.
What are the key properties of 2-chloro-7-[4-chloro-2-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-[4-chloro-2-(trifluoromethyl)phenyl]-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;3-methoxy-4-(2-methyl-4-pyridinyl)aniline?
2-chloro-7-[4-chloro-2-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-[4-chloro-2-(trifluoromethyl)phenyl]-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;3-methoxy-4-(2-methyl-4-pyridinyl)aniline has a molecular weight of 1120.38 g/mol, XLogP of 13.86, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-[4-chloro-2-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-[4-chloro-2-(trifluoromethyl)phenyl]-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;3-methoxy-4-(2-methyl-4-pyridinyl)aniline is sourced from PubChem (CID 159932530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).