2-[(2-chlorophenyl)methylamino]-N-pentylpyrimidine-5-carboxamide

C17H21ClN4O — CID 109257503

IUPAC2-[(2-chlorophenyl)methylamino]-N-pentylpyrimidine-5-carboxamide
SMILESCCCCCNC(=O)c1cnc(NCc2ccccc2Cl)nc1
InChIInChI=1S/C17H21ClN4O/c1-2-3-6-9-19-16(23)14-11-21-17(22-12-14)20-10-13-7-4-5-8-15(13)18/h4-5,7-8,11-12H,2-3,6,9-10H2,1H3,(H,19,23)(H,20,21,22)
InChIKeyTXSGMKZBOXBMBY-UHFFFAOYSA-N
MW332.83 g/mol
LogP3.66
Rot. Bonds8

About 2-[(2-chlorophenyl)methylamino]-N-pentylpyrimidine-5-carboxamide

2-[(2-chlorophenyl)methylamino]-N-pentylpyrimidine-5-carboxamide (PubChem CID 109257503) has the molecular formula C17H21ClN4O and a molecular weight of 332.83 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylamino]-N-pentylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylamino]-N-pentylpyrimidine-5-carboxamide
PubChem CID109257503
Molecular FormulaC17H21ClN4O
Molecular Weight332.83 g/mol
Exact Mass332.14
IUPAC Name2-[(2-chlorophenyl)methylamino]-N-pentylpyrimidine-5-carboxamide
SMILESCCCCCNC(=O)c1cnc(NCc2ccccc2Cl)nc1
InChIInChI=1S/C17H21ClN4O/c1-2-3-6-9-19-16(23)14-11-21-17(22-12-14)20-10-13-7-4-5-8-15(13)18/h4-5,7-8,11-12H,2-3,6,9-10H2,1H3,(H,19,23)(H,20,21,22)
InChIKeyTXSGMKZBOXBMBY-UHFFFAOYSA-N
XLogP3.66
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 53.66
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-[(2-chlorophenyl)methylamino]-N-hydroxypyrimidine-5-carboxamide
CID 57380747
2-[(2-chlorophenyl)methylamino]-N-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxamide
CID 109257489
2-[(2-fluorophenyl)methylamino]-N-propylpyrimidine-5-carboxamide
CID 109246495
N-(2-chlorophenyl)-2-[(2-chlorophenyl)methylamino]pyrimidine-5-carboxamide
CID 109257535
N-butan-2-yl-2-[(2-chlorophenyl)methylamino]pyrimidine-5-carboxamide
CID 109248845
2-(butylamino)-N-[(2-fluorophenyl)methyl]pyrimidine-5-carboxamide
CID 109248264
N-butyl-2-(pyridin-2-ylmethylamino)pyrimidine-5-carboxamide
CID 109248078
6-[(2-chlorophenyl)methylamino]-2-methyl-N-pentylpyrimidine-4-carboxamide
CID 109369963
N-(2,3-dichlorophenyl)-2-(pentylamino)pyrimidine-5-carboxamide
CID 109263849
N-[(2-chlorophenyl)methyl]-2,2-dimethyl-N'-pentylpropanediamide
CID 108962686
N-butyl-6-[(2-chlorophenyl)methylamino]pyrimidine-4-carboxamide
CID 109340028
N-butyl-2-(furan-2-ylmethylamino)pyrimidine-5-carboxamide
CID 109248063

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylamino]-N-pentylpyrimidine-5-carboxamide?
The IUPAC name of 2-[(2-chlorophenyl)methylamino]-N-pentylpyrimidine-5-carboxamide (CID 109257503) is 2-[(2-chlorophenyl)methylamino]-N-pentylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methylamino]-N-pentylpyrimidine-5-carboxamide?
The canonical SMILES for 2-[(2-chlorophenyl)methylamino]-N-pentylpyrimidine-5-carboxamide is CCCCCNC(=O)c1cnc(NCc2ccccc2Cl)nc1.
What is the InChIKey of 2-[(2-chlorophenyl)methylamino]-N-pentylpyrimidine-5-carboxamide?
The InChIKey is TXSGMKZBOXBMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O/c1-2-3-6-9-19-16(23)14-11-21-17(22-12-14)20-10-13-7-4-5-8-15(13)18/h4-5,7-8,11-12H,2-3,6,9-10H2,1H3,(H,19,23)(H,20,21,22).
What are the key properties of 2-[(2-chlorophenyl)methylamino]-N-pentylpyrimidine-5-carboxamide?
2-[(2-chlorophenyl)methylamino]-N-pentylpyrimidine-5-carboxamide has a molecular weight of 332.83 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylamino]-N-pentylpyrimidine-5-carboxamide is sourced from PubChem (CID 109257503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).