N-(5-chloro-2-methylphenyl)-6-(pentylamino)pyrimidine-4-carboxamide

C17H21ClN4O — CID 109354447

IUPACN-(5-chloro-2-methylphenyl)-6-(pentylamino)pyrimidine-4-carboxamide
SMILESCCCCCNc1cc(C(=O)Nc2cc(Cl)ccc2C)ncn1
InChIInChI=1S/C17H21ClN4O/c1-3-4-5-8-19-16-10-15(20-11-21-16)17(23)22-14-9-13(18)7-6-12(14)2/h6-7,9-11H,3-5,8H2,1-2H3,(H,22,23)(H,19,20,21)
InChIKeyARKDMSGYPDBWBO-UHFFFAOYSA-N
MW332.84 g/mol
LogP4.29
Rot. Bonds7

About N-(5-chloro-2-methylphenyl)-6-(pentylamino)pyrimidine-4-carboxamide

N-(5-chloro-2-methylphenyl)-6-(pentylamino)pyrimidine-4-carboxamide (PubChem CID 109354447) has the molecular formula C17H21ClN4O and a molecular weight of 332.84 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-6-(pentylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-6-(pentylamino)pyrimidine-4-carboxamide
PubChem CID109354447
Molecular FormulaC17H21ClN4O
Molecular Weight332.84 g/mol
Exact Mass332.14
IUPAC NameN-(5-chloro-2-methylphenyl)-6-(pentylamino)pyrimidine-4-carboxamide
SMILESCCCCCNc1cc(C(=O)Nc2cc(Cl)ccc2C)ncn1
InChIInChI=1S/C17H21ClN4O/c1-3-4-5-8-19-16-10-15(20-11-21-16)17(23)22-14-9-13(18)7-6-12(14)2/h6-7,9-11H,3-5,8H2,1-2H3,(H,22,23)(H,19,20,21)
InChIKeyARKDMSGYPDBWBO-UHFFFAOYSA-N
XLogP4.29
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.84
LogP ≤ 54.29
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

N-(5-chloro-2-methoxyphenyl)-6-(pentylamino)pyrimidine-4-carboxamide
CID 109354452
N-(5-chloro-2-methylphenyl)-6-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide
CID 109344781
N-(5-chloro-2-methylphenyl)-6-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109354221
N-(2-fluorophenyl)-6-(pentylamino)pyrimidine-4-carboxamide
CID 109354441
N-(2-bromo-4-methylphenyl)-6-(pentylamino)pyrimidine-4-carboxamide
CID 109354489
6-(butylamino)-N-(3-chloro-2-methylphenyl)pyrimidine-4-carboxamide
CID 109339923
N-(5-chloro-2-methylphenyl)-6-(pyridin-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109349631
N-(5-chloro-2-methylphenyl)-6-(2-morpholin-4-ylethylamino)pyrimidine-4-carboxamide
CID 109344495
6-[(4-chlorophenyl)methylamino]-N-pentylpyrimidine-4-carboxamide
CID 109348691
6-(butylamino)-N-(4-tert-butylphenyl)pyrimidine-4-carboxamide
CID 109339917
N-(4-chloro-2-methylphenyl)-5-(pentylamino)pyridine-2-carboxamide
CID 109195856
6-(pentylamino)-N-(4-phenoxyphenyl)pyrimidine-4-carboxamide
CID 109354484

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-6-(pentylamino)pyrimidine-4-carboxamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-6-(pentylamino)pyrimidine-4-carboxamide (CID 109354447) is N-(5-chloro-2-methylphenyl)-6-(pentylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-6-(pentylamino)pyrimidine-4-carboxamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-6-(pentylamino)pyrimidine-4-carboxamide is CCCCCNc1cc(C(=O)Nc2cc(Cl)ccc2C)ncn1.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-6-(pentylamino)pyrimidine-4-carboxamide?
The InChIKey is ARKDMSGYPDBWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O/c1-3-4-5-8-19-16-10-15(20-11-21-16)17(23)22-14-9-13(18)7-6-12(14)2/h6-7,9-11H,3-5,8H2,1-2H3,(H,22,23)(H,19,20,21).
What are the key properties of N-(5-chloro-2-methylphenyl)-6-(pentylamino)pyrimidine-4-carboxamide?
N-(5-chloro-2-methylphenyl)-6-(pentylamino)pyrimidine-4-carboxamide has a molecular weight of 332.84 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-6-(pentylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109354447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).