2-[4-(4-methylpiperidin-1-yl)anilino]-N-(2-methylpropyl)pyrimidine-4-carboxamide

C21H29N5O — CID 109297039

IUPAC2-[4-(4-methylpiperidin-1-yl)anilino]-N-(2-methylpropyl)pyrimidine-4-carboxamide
SMILESCC(C)CNC(=O)c1ccnc(Nc2ccc(N3CCC(C)CC3)cc2)n1
InChIInChI=1S/C21H29N5O/c1-15(2)14-23-20(27)19-8-11-22-21(25-19)24-17-4-6-18(7-5-17)26-12-9-16(3)10-13-26/h4-8,11,15-16H,9-10,12-14H2,1-3H3,(H,23,27)(H,22,24,25)
InChIKeyKASGOZVYHPZBCH-UHFFFAOYSA-N
MW367.50 g/mol
LogP3.84
Rot. Bonds6

About 2-[4-(4-methylpiperidin-1-yl)anilino]-N-(2-methylpropyl)pyrimidine-4-carboxamide

2-[4-(4-methylpiperidin-1-yl)anilino]-N-(2-methylpropyl)pyrimidine-4-carboxamide (PubChem CID 109297039) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is 2-[4-(4-methylpiperidin-1-yl)anilino]-N-(2-methylpropyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[4-(4-methylpiperidin-1-yl)anilino]-N-(2-methylpropyl)pyrimidine-4-carboxamide
PubChem CID109297039
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name2-[4-(4-methylpiperidin-1-yl)anilino]-N-(2-methylpropyl)pyrimidine-4-carboxamide
SMILESCC(C)CNC(=O)c1ccnc(Nc2ccc(N3CCC(C)CC3)cc2)n1
InChIInChI=1S/C21H29N5O/c1-15(2)14-23-20(27)19-8-11-22-21(25-19)24-17-4-6-18(7-5-17)26-12-9-16(3)10-13-26/h4-8,11,15-16H,9-10,12-14H2,1-3H3,(H,23,27)(H,22,24,25)
InChIKeyKASGOZVYHPZBCH-UHFFFAOYSA-N
XLogP3.84
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(2-methylpropyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide
CID 109297037
N-(2-methoxyethyl)-2-[4-(4-methylpiperidin-1-yl)anilino]pyrimidine-4-carboxamide
CID 109299931
2-anilino-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-4-carboxamide
CID 109313461
2-methyl-6-[4-(4-methylpiperidin-1-yl)anilino]-N-(2-methylpropyl)pyrimidine-4-carboxamide
CID 109362271
methyl 4-[[4-(2-methylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109297032
6-methyl-N-(3-methylbutyl)-2-[4-(4-methylpiperidin-1-yl)anilino]pyrimidine-4-carboxamide
CID 109333268
2-(cyclopropylamino)-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-4-carboxamide
CID 109295672
ethyl 4-[[4-(2-methylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109297055
N-butyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-4-carboxamide
CID 109296654
N-cyclohexyl-2-(4-piperidin-1-ylanilino)pyrimidine-4-carboxamide
CID 109298915
2-(2,6-dimethylanilino)-N-(2-methylpropyl)pyrimidine-4-carboxamide
CID 109296984
2-N-[4-(4-methylpiperidin-1-yl)phenyl]-4-N-propylpyrimidine-2,4-diamine
CID 112881882

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylpiperidin-1-yl)anilino]-N-(2-methylpropyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-[4-(4-methylpiperidin-1-yl)anilino]-N-(2-methylpropyl)pyrimidine-4-carboxamide (CID 109297039) is 2-[4-(4-methylpiperidin-1-yl)anilino]-N-(2-methylpropyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[4-(4-methylpiperidin-1-yl)anilino]-N-(2-methylpropyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-[4-(4-methylpiperidin-1-yl)anilino]-N-(2-methylpropyl)pyrimidine-4-carboxamide is CC(C)CNC(=O)c1ccnc(Nc2ccc(N3CCC(C)CC3)cc2)n1.
What is the InChIKey of 2-[4-(4-methylpiperidin-1-yl)anilino]-N-(2-methylpropyl)pyrimidine-4-carboxamide?
The InChIKey is KASGOZVYHPZBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O/c1-15(2)14-23-20(27)19-8-11-22-21(25-19)24-17-4-6-18(7-5-17)26-12-9-16(3)10-13-26/h4-8,11,15-16H,9-10,12-14H2,1-3H3,(H,23,27)(H,22,24,25).
What are the key properties of 2-[4-(4-methylpiperidin-1-yl)anilino]-N-(2-methylpropyl)pyrimidine-4-carboxamide?
2-[4-(4-methylpiperidin-1-yl)anilino]-N-(2-methylpropyl)pyrimidine-4-carboxamide has a molecular weight of 367.50 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylpiperidin-1-yl)anilino]-N-(2-methylpropyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109297039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).