N-[(4-chlorophenyl)methyl]-2-(4-cyanoanilino)-6-methylpyrimidine-4-carboxamide

C20H16ClN5O — CID 109329082

IUPACN-[(4-chlorophenyl)methyl]-2-(4-cyanoanilino)-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NCc2ccc(Cl)cc2)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C20H16ClN5O/c1-13-10-18(19(27)23-12-15-2-6-16(21)7-3-15)26-20(24-13)25-17-8-4-14(11-22)5-9-17/h2-10H,12H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyQHFYIXOWICUQMZ-UHFFFAOYSA-N
MW377.84 g/mol
LogP3.98
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-2-(4-cyanoanilino)-6-methylpyrimidine-4-carboxamide

N-[(4-chlorophenyl)methyl]-2-(4-cyanoanilino)-6-methylpyrimidine-4-carboxamide (PubChem CID 109329082) has the molecular formula C20H16ClN5O and a molecular weight of 377.84 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-(4-cyanoanilino)-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-(4-cyanoanilino)-6-methylpyrimidine-4-carboxamide
PubChem CID109329082
Molecular FormulaC20H16ClN5O
Molecular Weight377.84 g/mol
Exact Mass377.10
IUPAC NameN-[(4-chlorophenyl)methyl]-2-(4-cyanoanilino)-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NCc2ccc(Cl)cc2)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C20H16ClN5O/c1-13-10-18(19(27)23-12-15-2-6-16(21)7-3-15)26-20(24-13)25-17-8-4-14(11-22)5-9-17/h2-10H,12H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyQHFYIXOWICUQMZ-UHFFFAOYSA-N
XLogP3.98
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.84
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-2-(4-cyanoanilino)-6-methylpyrimidine-4-carboxamide
CID 109331741
2-(3-cyanoanilino)-6-methyl-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109327983
2-(4-cyanoanilino)-N-(2,5-dichlorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109338146
2-(4-cyanoanilino)-N-(3,4-dichlorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109338130
2-(4-cyanoanilino)-6-methyl-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109330527
N-[(4-chlorophenyl)methyl]-5-(4-cyanoanilino)pyridine-2-carboxamide
CID 109190063
2-anilino-N-(4-cyanophenyl)-6-methylpyrimidine-4-carboxamide
CID 109334618
N-[(4-chlorophenyl)methyl]-6-methyl-2-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109327781
2-(4-cyanoanilino)-N-(4-fluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109336944
2-(4-ethylanilino)-N-[(4-fluorophenyl)methyl]-6-methylpyrimidine-4-carboxamide
CID 109328770
2-(4-cyanoanilino)-N-(2,6-dimethylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109336078
2-(4-cyanoanilino)-N-(2-fluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109336829

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-(4-cyanoanilino)-6-methylpyrimidine-4-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-(4-cyanoanilino)-6-methylpyrimidine-4-carboxamide (CID 109329082) is N-[(4-chlorophenyl)methyl]-2-(4-cyanoanilino)-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-(4-cyanoanilino)-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-(4-cyanoanilino)-6-methylpyrimidine-4-carboxamide is Cc1cc(C(=O)NCc2ccc(Cl)cc2)nc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-(4-cyanoanilino)-6-methylpyrimidine-4-carboxamide?
The InChIKey is QHFYIXOWICUQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O/c1-13-10-18(19(27)23-12-15-2-6-16(21)7-3-15)26-20(24-13)25-17-8-4-14(11-22)5-9-17/h2-10H,12H2,1H3,(H,23,27)(H,24,25,26).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-(4-cyanoanilino)-6-methylpyrimidine-4-carboxamide?
N-[(4-chlorophenyl)methyl]-2-(4-cyanoanilino)-6-methylpyrimidine-4-carboxamide has a molecular weight of 377.84 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-(4-cyanoanilino)-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109329082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).