N-(4-methoxyphenyl)-6-methyl-2-phenyl-5-[[4-(trifluoromethyl)anilino]methyl]pyrimidin-4-amine

C52H46F6N8O2 — CID 139086236

IUPACN-(4-methoxyphenyl)-6-methyl-2-phenyl-5-[[4-(trifluoromethyl)anilino]methyl]pyrimidin-4-amine
SMILESCOc1ccc(Nc2nc(-c3ccccc3)nc(C)c2CNc2ccc(C(F)(F)F)cc2)cc1.COc1ccc(Nc2nc(-c3ccccc3)nc(C)c2CNc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/2C26H23F3N4O/c2*1-17-23(16-30-20-10-8-19(9-11-20)26(27,28)29)25(32-21-12-14-22(34-2)15-13-21)33-24(31-17)18-6-4-3-5-7-18/h2*3-15,30H,16H2,1-2H3,(H,31,32,33)
InChIKeyHXWNPLSBGSNPPG-UHFFFAOYSA-N
MW928.98 g/mol
LogP13.67
Rot. Bonds14

About N-(4-methoxyphenyl)-6-methyl-2-phenyl-5-[[4-(trifluoromethyl)anilino]methyl]pyrimidin-4-amine

N-(4-methoxyphenyl)-6-methyl-2-phenyl-5-[[4-(trifluoromethyl)anilino]methyl]pyrimidin-4-amine (PubChem CID 139086236) has the molecular formula C52H46F6N8O2 and a molecular weight of 928.98 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-6-methyl-2-phenyl-5-[[4-(trifluoromethyl)anilino]methyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-6-methyl-2-phenyl-5-[[4-(trifluoromethyl)anilino]methyl]pyrimidin-4-amine
PubChem CID139086236
Molecular FormulaC52H46F6N8O2
Molecular Weight928.98 g/mol
Exact Mass928.36
IUPAC NameN-(4-methoxyphenyl)-6-methyl-2-phenyl-5-[[4-(trifluoromethyl)anilino]methyl]pyrimidin-4-amine
SMILESCOc1ccc(Nc2nc(-c3ccccc3)nc(C)c2CNc2ccc(C(F)(F)F)cc2)cc1.COc1ccc(Nc2nc(-c3ccccc3)nc(C)c2CNc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/2C26H23F3N4O/c2*1-17-23(16-30-20-10-8-19(9-11-20)26(27,28)29)25(32-21-12-14-22(34-2)15-13-21)33-24(31-17)18-6-4-3-5-7-18/h2*3-15,30H,16H2,1-2H3,(H,31,32,33)
InChIKeyHXWNPLSBGSNPPG-UHFFFAOYSA-N
XLogP13.67
TPSA118.14 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500928.98
LogP ≤ 513.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

N*2*-Benzyl-N*4*-(4-methoxy-phenyl)-6-methyl-pyrimidine-2,4-diamine
CID 807557
N~4~-benzyl-N~2~-(4-methoxyphenyl)quinazoline-2,4-diamine
CID 1330474
2-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine
CID 5913065
2-N-(4-methoxy-2-methylphenyl)-4-N-methyl-4-N-phenylquinazoline-2,4-diamine
CID 10044675
4-(N-Methylphenylamino)-2-(2-methyl-4-fluorophenylamino)-6-methoxyquinazoline
CID 10249676
N*2*-(4-Fluoro-2-methyl-phenyl)-N*4*-methyl-6-(3-morpholin-4-yl-propoxy)-N*4*-phenyl-quinazoline-2,4-diamine
CID 10255469
4-(N-Methylphenylamino)-2-[(2-methylphenyl)amino]6-methoxyquinazoline
CID 10339143
N*4*-(4-Methoxy-phenyl)-N*4*-methyl-N*2*-o-tolyl-quinazoline-2,4-diamine
CID 10406847
6-(3-aminophenyl)-N-(4-(trifluoromethoxy)phenyl)pyrimidin-4-amine
CID 11336923
(2-Methylamino-quinazolin-4-yl)-(4-methoxy-phenyl)-methyl-amine
CID 11369887
6-(pyridin-4-yl)-N-(4-(trifluoromethoxy)phenyl)pyrimidin-4-amine
CID 11381980
2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-(4-morpholin-4-ylphenyl)pyrimidin-4-amine
CID 11502665

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-6-methyl-2-phenyl-5-[[4-(trifluoromethyl)anilino]methyl]pyrimidin-4-amine?
The IUPAC name of N-(4-methoxyphenyl)-6-methyl-2-phenyl-5-[[4-(trifluoromethyl)anilino]methyl]pyrimidin-4-amine (CID 139086236) is N-(4-methoxyphenyl)-6-methyl-2-phenyl-5-[[4-(trifluoromethyl)anilino]methyl]pyrimidin-4-amine.
What is the SMILES notation for N-(4-methoxyphenyl)-6-methyl-2-phenyl-5-[[4-(trifluoromethyl)anilino]methyl]pyrimidin-4-amine?
The canonical SMILES for N-(4-methoxyphenyl)-6-methyl-2-phenyl-5-[[4-(trifluoromethyl)anilino]methyl]pyrimidin-4-amine is COc1ccc(Nc2nc(-c3ccccc3)nc(C)c2CNc2ccc(C(F)(F)F)cc2)cc1.COc1ccc(Nc2nc(-c3ccccc3)nc(C)c2CNc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-6-methyl-2-phenyl-5-[[4-(trifluoromethyl)anilino]methyl]pyrimidin-4-amine?
The InChIKey is HXWNPLSBGSNPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H23F3N4O/c2*1-17-23(16-30-20-10-8-19(9-11-20)26(27,28)29)25(32-21-12-14-22(34-2)15-13-21)33-24(31-17)18-6-4-3-5-7-18/h2*3-15,30H,16H2,1-2H3,(H,31,32,33).
What are the key properties of N-(4-methoxyphenyl)-6-methyl-2-phenyl-5-[[4-(trifluoromethyl)anilino]methyl]pyrimidin-4-amine?
N-(4-methoxyphenyl)-6-methyl-2-phenyl-5-[[4-(trifluoromethyl)anilino]methyl]pyrimidin-4-amine has a molecular weight of 928.98 g/mol, XLogP of 13.67, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-6-methyl-2-phenyl-5-[[4-(trifluoromethyl)anilino]methyl]pyrimidin-4-amine is sourced from PubChem (CID 139086236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).