2-(3-chloro-4-methylanilino)-6-methyl-N-(3-phenylpropyl)pyrimidine-4-carboxamide

C22H23ClN4O — CID 109332541

IUPAC2-(3-chloro-4-methylanilino)-6-methyl-N-(3-phenylpropyl)pyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NCCCc2ccccc2)nc(Nc2ccc(C)c(Cl)c2)n1
InChIInChI=1S/C22H23ClN4O/c1-15-10-11-18(14-19(15)23)26-22-25-16(2)13-20(27-22)21(28)24-12-6-9-17-7-4-3-5-8-17/h3-5,7-8,10-11,13-14H,6,9,12H2,1-2H3,(H,24,28)(H,25,26,27)
InChIKeyGGCRTZUAEFPUOC-UHFFFAOYSA-N
MW394.91 g/mol
LogP4.85
Rot. Bonds7

About 2-(3-chloro-4-methylanilino)-6-methyl-N-(3-phenylpropyl)pyrimidine-4-carboxamide

2-(3-chloro-4-methylanilino)-6-methyl-N-(3-phenylpropyl)pyrimidine-4-carboxamide (PubChem CID 109332541) has the molecular formula C22H23ClN4O and a molecular weight of 394.91 g/mol. Its IUPAC name is 2-(3-chloro-4-methylanilino)-6-methyl-N-(3-phenylpropyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(3-chloro-4-methylanilino)-6-methyl-N-(3-phenylpropyl)pyrimidine-4-carboxamide
PubChem CID109332541
Molecular FormulaC22H23ClN4O
Molecular Weight394.91 g/mol
Exact Mass394.16
IUPAC Name2-(3-chloro-4-methylanilino)-6-methyl-N-(3-phenylpropyl)pyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NCCCc2ccccc2)nc(Nc2ccc(C)c(Cl)c2)n1
InChIInChI=1S/C22H23ClN4O/c1-15-10-11-18(14-19(15)23)26-22-25-16(2)13-20(27-22)21(28)24-12-6-9-17-7-4-3-5-8-17/h3-5,7-8,10-11,13-14H,6,9,12H2,1-2H3,(H,24,28)(H,25,26,27)
InChIKeyGGCRTZUAEFPUOC-UHFFFAOYSA-N
XLogP4.85
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.91
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-2-(3-methylanilino)-N-(3-phenylpropyl)pyrimidine-4-carboxamide
CID 109332517
2-(3-chloro-4-methylanilino)-N-[(2-fluorophenyl)methyl]-6-methylpyrimidine-4-carboxamide
CID 109328586
N-butyl-2-(3,4-dichloroanilino)-6-methylpyrimidine-4-carboxamide
CID 109320778
2-(2-fluoroanilino)-6-methyl-N-(3-phenylpropyl)pyrimidine-4-carboxamide
CID 109332533
2-(4-cyanoanilino)-6-methyl-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109330527
N-tert-butyl-2-(3-chloro-4-methylanilino)-6-methylpyrimidine-4-carboxamide
CID 109332770
N-[(2-chlorophenyl)methyl]-6-methyl-2-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109328902
6-(3-chloro-4-fluoroanilino)-2-methyl-N-(3-phenylpropyl)pyrimidine-4-carboxamide
CID 109373594
2-(3-chloro-4-methylanilino)-N-(2-phenylethyl)pyrimidine-5-carboxamide
CID 109259447
2-(furan-2-ylmethylamino)-6-methyl-N-(3-phenylpropyl)pyrimidine-4-carboxamide
CID 109326812
2-(3-chloro-4-methylanilino)-N-(4-cyanophenyl)-6-methylpyrimidine-4-carboxamide
CID 109337316
2-(3,4-dichloroanilino)-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109307965

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylanilino)-6-methyl-N-(3-phenylpropyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-(3-chloro-4-methylanilino)-6-methyl-N-(3-phenylpropyl)pyrimidine-4-carboxamide (CID 109332541) is 2-(3-chloro-4-methylanilino)-6-methyl-N-(3-phenylpropyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(3-chloro-4-methylanilino)-6-methyl-N-(3-phenylpropyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-(3-chloro-4-methylanilino)-6-methyl-N-(3-phenylpropyl)pyrimidine-4-carboxamide is Cc1cc(C(=O)NCCCc2ccccc2)nc(Nc2ccc(C)c(Cl)c2)n1.
What is the InChIKey of 2-(3-chloro-4-methylanilino)-6-methyl-N-(3-phenylpropyl)pyrimidine-4-carboxamide?
The InChIKey is GGCRTZUAEFPUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O/c1-15-10-11-18(14-19(15)23)26-22-25-16(2)13-20(27-22)21(28)24-12-6-9-17-7-4-3-5-8-17/h3-5,7-8,10-11,13-14H,6,9,12H2,1-2H3,(H,24,28)(H,25,26,27).
What are the key properties of 2-(3-chloro-4-methylanilino)-6-methyl-N-(3-phenylpropyl)pyrimidine-4-carboxamide?
2-(3-chloro-4-methylanilino)-6-methyl-N-(3-phenylpropyl)pyrimidine-4-carboxamide has a molecular weight of 394.91 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylanilino)-6-methyl-N-(3-phenylpropyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109332541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).