2-(3-chloro-4-methoxyanilino)-N-pentylpyrimidine-5-carboxamide

C17H21ClN4O2 — CID 109263674

IUPAC2-(3-chloro-4-methoxyanilino)-N-pentylpyrimidine-5-carboxamide
SMILESCCCCCNC(=O)c1cnc(Nc2ccc(OC)c(Cl)c2)nc1
InChIInChI=1S/C17H21ClN4O2/c1-3-4-5-8-19-16(23)12-10-20-17(21-11-12)22-13-6-7-15(24-2)14(18)9-13/h6-7,9-11H,3-5,8H2,1-2H3,(H,19,23)(H,20,21,22)
InChIKeyYQRPTWNHMDCPGM-UHFFFAOYSA-N
MW348.83 g/mol
LogP3.80
Rot. Bonds8

About 2-(3-chloro-4-methoxyanilino)-N-pentylpyrimidine-5-carboxamide

2-(3-chloro-4-methoxyanilino)-N-pentylpyrimidine-5-carboxamide (PubChem CID 109263674) has the molecular formula C17H21ClN4O2 and a molecular weight of 348.83 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxyanilino)-N-pentylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3-chloro-4-methoxyanilino)-N-pentylpyrimidine-5-carboxamide
PubChem CID109263674
Molecular FormulaC17H21ClN4O2
Molecular Weight348.83 g/mol
Exact Mass348.14
IUPAC Name2-(3-chloro-4-methoxyanilino)-N-pentylpyrimidine-5-carboxamide
SMILESCCCCCNC(=O)c1cnc(Nc2ccc(OC)c(Cl)c2)nc1
InChIInChI=1S/C17H21ClN4O2/c1-3-4-5-8-19-16(23)12-10-20-17(21-11-12)22-13-6-7-15(24-2)14(18)9-13/h6-7,9-11H,3-5,8H2,1-2H3,(H,19,23)(H,20,21,22)
InChIKeyYQRPTWNHMDCPGM-UHFFFAOYSA-N
XLogP3.80
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloro-4-methoxyanilino)-N-(3-phenylpropyl)pyrimidine-5-carboxamide
CID 109262632
N-butyl-6-(3-chloro-4-methoxyanilino)pyridine-3-carboxamide
CID 109151743
2-(5-chloro-2-methoxyanilino)-N-pentylpyrimidine-5-carboxamide
CID 109263675
N-butyl-2-(3-chloro-4-fluoroanilino)pyrimidine-5-carboxamide
CID 109248164
2-(4-ethylanilino)-N-pentylpyrimidine-5-carboxamide
CID 109263653
6-(3-chloro-4-methoxyanilino)-2-methyl-N-pentylpyrimidine-4-carboxamide
CID 112846848
2-(3-chloro-4-methoxyanilino)-N-(4-propan-2-ylphenyl)pyrimidine-5-carboxamide
CID 109267919
N-butyl-6-(3-chloro-4-methoxyanilino)pyrimidine-4-carboxamide
CID 109340122
N-(3-chloro-4-methoxyphenyl)-2-(4-methoxyanilino)pyrimidine-5-carboxamide
CID 109269304
5-(3-chloro-4-methoxyanilino)-N-(3-methoxypropyl)pyridine-2-carboxamide
CID 109184305
2-(3-chloro-4-methoxyanilino)-N-pentylpropanamide
CID 43113186
3,4-dimethoxy-N-octadecylbenzamide
CID 20530777

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxyanilino)-N-pentylpyrimidine-5-carboxamide?
The IUPAC name of 2-(3-chloro-4-methoxyanilino)-N-pentylpyrimidine-5-carboxamide (CID 109263674) is 2-(3-chloro-4-methoxyanilino)-N-pentylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3-chloro-4-methoxyanilino)-N-pentylpyrimidine-5-carboxamide?
The canonical SMILES for 2-(3-chloro-4-methoxyanilino)-N-pentylpyrimidine-5-carboxamide is CCCCCNC(=O)c1cnc(Nc2ccc(OC)c(Cl)c2)nc1.
What is the InChIKey of 2-(3-chloro-4-methoxyanilino)-N-pentylpyrimidine-5-carboxamide?
The InChIKey is YQRPTWNHMDCPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O2/c1-3-4-5-8-19-16(23)12-10-20-17(21-11-12)22-13-6-7-15(24-2)14(18)9-13/h6-7,9-11H,3-5,8H2,1-2H3,(H,19,23)(H,20,21,22).
What are the key properties of 2-(3-chloro-4-methoxyanilino)-N-pentylpyrimidine-5-carboxamide?
2-(3-chloro-4-methoxyanilino)-N-pentylpyrimidine-5-carboxamide has a molecular weight of 348.83 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methoxyanilino)-N-pentylpyrimidine-5-carboxamide is sourced from PubChem (CID 109263674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).