2-(3-chloroanilino)-N-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide

C20H16ClF3N4O2 — CID 10455714

IUPAC2-(3-chloroanilino)-N-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCOc1ccc(CNC(=O)c2cnc(Nc3cccc(Cl)c3)nc2C(F)(F)F)cc1
InChIInChI=1S/C20H16ClF3N4O2/c1-30-15-7-5-12(6-8-15)10-25-18(29)16-11-26-19(28-17(16)20(22,23)24)27-14-4-2-3-13(21)9-14/h2-9,11H,10H2,1H3,(H,25,29)(H,26,27,28)
InChIKeyMEXBJYRZNIYVQS-UHFFFAOYSA-N
MW436.82 g/mol
LogP4.83
Rot. Bonds6

About 2-(3-chloroanilino)-N-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide

2-(3-chloroanilino)-N-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 10455714) has the molecular formula C20H16ClF3N4O2 and a molecular weight of 436.82 g/mol. Its IUPAC name is 2-(3-chloroanilino)-N-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3-chloroanilino)-N-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID10455714
Molecular FormulaC20H16ClF3N4O2
Molecular Weight436.82 g/mol
Exact Mass436.09
IUPAC Name2-(3-chloroanilino)-N-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCOc1ccc(CNC(=O)c2cnc(Nc3cccc(Cl)c3)nc2C(F)(F)F)cc1
InChIInChI=1S/C20H16ClF3N4O2/c1-30-15-7-5-12(6-8-15)10-25-18(29)16-11-26-19(28-17(16)20(22,23)24)27-14-4-2-3-13(21)9-14/h2-9,11H,10H2,1H3,(H,25,29)(H,26,27,28)
InChIKeyMEXBJYRZNIYVQS-UHFFFAOYSA-N
XLogP4.83
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.82
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methoxyphenylamino)-4-trifluoromethyl-pyrimidine-5-carboxylic acid, N-benzylamide
CID 10250508
2-(2-methoxyphenylamino)-4-trifluoromethylpyrimidine-5-carboxylic acid, N-benzyl-amide
CID 10386369
2-(3-methoxy-phenylamino)-4-trifluoromethyl-pyrimidine-5-carboxylic acid, N-benzylamide
CID 10453719
4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide
CID 72724988
N-cyclohexyl-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 72724989
2-methyl-N-[4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]benzamide
CID 72725514
N-(3,5-dichloropyridin-4-yl)-4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide
CID 142592636
1-[4-[[2-(3-Chloroanilino)-5-(3,4-dimethoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone
CID 142748522
N-(3-methoxybenzyl)-2-(2-pyridinyl)-4-(trifluoromethyl)-5-pyrimidinecarboxamide
CID 1485637
5-Chloro-N-[1-(3-fluoro-4-methoxy-benzyl)-piperidin-4-yl]-2-isobutylamino-nicotinamide
CID 44403492
N-(1-Benzyl-piperidin-4-yl)-5-chloro-2-(4-methoxy-benzylamino)-nicotinamide
CID 44403506
N-(3-chloro-4-fluorophenyl)-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 71602940

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloroanilino)-N-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(3-chloroanilino)-N-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide (CID 10455714) is 2-(3-chloroanilino)-N-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3-chloroanilino)-N-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(3-chloroanilino)-N-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide is COc1ccc(CNC(=O)c2cnc(Nc3cccc(Cl)c3)nc2C(F)(F)F)cc1.
What is the InChIKey of 2-(3-chloroanilino)-N-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is MEXBJYRZNIYVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N4O2/c1-30-15-7-5-12(6-8-15)10-25-18(29)16-11-26-19(28-17(16)20(22,23)24)27-14-4-2-3-13(21)9-14/h2-9,11H,10H2,1H3,(H,25,29)(H,26,27,28).
What are the key properties of 2-(3-chloroanilino)-N-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
2-(3-chloroanilino)-N-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 436.82 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloroanilino)-N-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 10455714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).