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

C21H21ClN4O — CID 109311058

IUPAC2-(3-chloro-2-methylanilino)-N-(3-phenylpropyl)pyrimidine-4-carboxamide
SMILESCc1c(Cl)cccc1Nc1nccc(C(=O)NCCCc2ccccc2)n1
InChIInChI=1S/C21H21ClN4O/c1-15-17(22)10-5-11-18(15)25-21-24-14-12-19(26-21)20(27)23-13-6-9-16-7-3-2-4-8-16/h2-5,7-8,10-12,14H,6,9,13H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyQXUSJQOEGPOHDE-UHFFFAOYSA-N
MW380.88 g/mol
LogP4.54
Rot. Bonds7

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

2-(3-chloro-2-methylanilino)-N-(3-phenylpropyl)pyrimidine-4-carboxamide (PubChem CID 109311058) has the molecular formula C21H21ClN4O and a molecular weight of 380.88 g/mol. Its IUPAC name is 2-(3-chloro-2-methylanilino)-N-(3-phenylpropyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(3-chloro-2-methylanilino)-N-(3-phenylpropyl)pyrimidine-4-carboxamide
PubChem CID109311058
Molecular FormulaC21H21ClN4O
Molecular Weight380.88 g/mol
Exact Mass380.14
IUPAC Name2-(3-chloro-2-methylanilino)-N-(3-phenylpropyl)pyrimidine-4-carboxamide
SMILESCc1c(Cl)cccc1Nc1nccc(C(=O)NCCCc2ccccc2)n1
InChIInChI=1S/C21H21ClN4O/c1-15-17(22)10-5-11-18(15)25-21-24-14-12-19(26-21)20(27)23-13-6-9-16-7-3-2-4-8-16/h2-5,7-8,10-12,14H,6,9,13H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyQXUSJQOEGPOHDE-UHFFFAOYSA-N
XLogP4.54
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 54.54
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

2-(3-chloro-2-methylanilino)-N-(2-methoxyethyl)pyrimidine-4-carboxamide
CID 109299894
2-(2-ethylanilino)-N-(3-phenylpropyl)pyrimidine-4-carboxamide
CID 109311044
2-(2-methoxyanilino)-N-(3-phenylpropyl)pyrimidine-4-carboxamide
CID 109311065
N-(3-chloro-2-methylphenyl)-2-(2-phenylethylamino)pyrimidine-4-carboxamide
CID 109307803
6-N-(3-chloro-2-methylphenyl)-2-N-(2-phenylethyl)pyridine-2,6-dicarboxamide
CID 109098456
2-(2-chloroanilino)-N-(3-chloro-2-methylphenyl)pyrimidine-4-carboxamide
CID 109316704
2-(2,5-dichloroanilino)-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109307967
2-(3-chloro-2-methylanilino)-N-(4-chlorophenyl)pyrimidine-4-carboxamide
CID 109316980
2-(2-ethoxyanilino)-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109307935
2-(3,4-dichloroanilino)-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109307965
6-(3-chloro-2-methylanilino)-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109350591
N-butyl-2-(3-chloro-2-methylanilino)-6-methylpyrimidine-4-carboxamide
CID 109320719

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylanilino)-N-(3-phenylpropyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-(3-chloro-2-methylanilino)-N-(3-phenylpropyl)pyrimidine-4-carboxamide (CID 109311058) is 2-(3-chloro-2-methylanilino)-N-(3-phenylpropyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(3-chloro-2-methylanilino)-N-(3-phenylpropyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-(3-chloro-2-methylanilino)-N-(3-phenylpropyl)pyrimidine-4-carboxamide is Cc1c(Cl)cccc1Nc1nccc(C(=O)NCCCc2ccccc2)n1.
What is the InChIKey of 2-(3-chloro-2-methylanilino)-N-(3-phenylpropyl)pyrimidine-4-carboxamide?
The InChIKey is QXUSJQOEGPOHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O/c1-15-17(22)10-5-11-18(15)25-21-24-14-12-19(26-21)20(27)23-13-6-9-16-7-3-2-4-8-16/h2-5,7-8,10-12,14H,6,9,13H2,1H3,(H,23,27)(H,24,25,26).
What are the key properties of 2-(3-chloro-2-methylanilino)-N-(3-phenylpropyl)pyrimidine-4-carboxamide?
2-(3-chloro-2-methylanilino)-N-(3-phenylpropyl)pyrimidine-4-carboxamide has a molecular weight of 380.88 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylanilino)-N-(3-phenylpropyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109311058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).