N-butyl-6-(3-chloro-4-methoxyanilino)pyrimidine-4-carboxamide

C16H19ClN4O2 — CID 109340122

IUPACN-butyl-6-(3-chloro-4-methoxyanilino)pyrimidine-4-carboxamide
SMILESCCCCNC(=O)c1cc(Nc2ccc(OC)c(Cl)c2)ncn1
InChIInChI=1S/C16H19ClN4O2/c1-3-4-7-18-16(22)13-9-15(20-10-19-13)21-11-5-6-14(23-2)12(17)8-11/h5-6,8-10H,3-4,7H2,1-2H3,(H,18,22)(H,19,20,21)
InChIKeyNGDQHCXMFSVKEP-UHFFFAOYSA-N
MW334.81 g/mol
LogP3.41
Rot. Bonds7

About N-butyl-6-(3-chloro-4-methoxyanilino)pyrimidine-4-carboxamide

N-butyl-6-(3-chloro-4-methoxyanilino)pyrimidine-4-carboxamide (PubChem CID 109340122) has the molecular formula C16H19ClN4O2 and a molecular weight of 334.81 g/mol. Its IUPAC name is N-butyl-6-(3-chloro-4-methoxyanilino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-butyl-6-(3-chloro-4-methoxyanilino)pyrimidine-4-carboxamide
PubChem CID109340122
Molecular FormulaC16H19ClN4O2
Molecular Weight334.81 g/mol
Exact Mass334.12
IUPAC NameN-butyl-6-(3-chloro-4-methoxyanilino)pyrimidine-4-carboxamide
SMILESCCCCNC(=O)c1cc(Nc2ccc(OC)c(Cl)c2)ncn1
InChIInChI=1S/C16H19ClN4O2/c1-3-4-7-18-16(22)13-9-15(20-10-19-13)21-11-5-6-14(23-2)12(17)8-11/h5-6,8-10H,3-4,7H2,1-2H3,(H,18,22)(H,19,20,21)
InChIKeyNGDQHCXMFSVKEP-UHFFFAOYSA-N
XLogP3.41
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.81
LogP ≤ 53.41
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

6-(3-chloro-4-methoxyanilino)-2-methyl-N-pentylpyrimidine-4-carboxamide
CID 112846848
N-butyl-6-(3-chloro-4-methoxyanilino)pyridine-3-carboxamide
CID 109151743
6-(3-chloro-4-methoxyanilino)-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109356291
6-(3-chloro-4-methoxyanilino)-N-phenylpyrimidine-4-carboxamide
CID 109355828
methyl 3-[[6-(butylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109340145
6-(3,4-dimethoxyanilino)-N-(3-phenylpropyl)pyrimidine-4-carboxamide
CID 109353612
6-(5-chloro-2-methoxyanilino)-N-propylpyrimidine-4-carboxamide
CID 109338561
N-(3-chloro-4-methoxyphenyl)-6-(3-methoxyanilino)pyrimidine-4-carboxamide
CID 109358617
N-butyl-4-(4-chloro-2,5-dimethoxyanilino)pyridine-2-carboxamide
CID 109202644
4-N-(3-chloro-4-methoxyphenyl)-6-N-propylpyrimidine-4,6-diamine
CID 80762786
methyl 3-[[6-(butylcarbamoyl)pyrimidin-4-yl]amino]-4-chlorobenzoate
CID 109340147
N-butyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide
CID 109340166

Frequently Asked Questions

What is the IUPAC name of N-butyl-6-(3-chloro-4-methoxyanilino)pyrimidine-4-carboxamide?
The IUPAC name of N-butyl-6-(3-chloro-4-methoxyanilino)pyrimidine-4-carboxamide (CID 109340122) is N-butyl-6-(3-chloro-4-methoxyanilino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-butyl-6-(3-chloro-4-methoxyanilino)pyrimidine-4-carboxamide?
The canonical SMILES for N-butyl-6-(3-chloro-4-methoxyanilino)pyrimidine-4-carboxamide is CCCCNC(=O)c1cc(Nc2ccc(OC)c(Cl)c2)ncn1.
What is the InChIKey of N-butyl-6-(3-chloro-4-methoxyanilino)pyrimidine-4-carboxamide?
The InChIKey is NGDQHCXMFSVKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O2/c1-3-4-7-18-16(22)13-9-15(20-10-19-13)21-11-5-6-14(23-2)12(17)8-11/h5-6,8-10H,3-4,7H2,1-2H3,(H,18,22)(H,19,20,21).
What are the key properties of N-butyl-6-(3-chloro-4-methoxyanilino)pyrimidine-4-carboxamide?
N-butyl-6-(3-chloro-4-methoxyanilino)pyrimidine-4-carboxamide has a molecular weight of 334.81 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-(3-chloro-4-methoxyanilino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109340122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).