2-(butylamino)-N-(3-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide

C16H18ClFN4O — CID 109320536

IUPAC2-(butylamino)-N-(3-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide
SMILESCCCCNc1nc(C)cc(C(=O)Nc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C16H18ClFN4O/c1-3-4-7-19-16-20-10(2)8-14(22-16)15(23)21-11-5-6-13(18)12(17)9-11/h5-6,8-9H,3-4,7H2,1-2H3,(H,21,23)(H,19,20,22)
InChIKeyZJSOZAVETXZAIP-UHFFFAOYSA-N
MW336.80 g/mol
LogP4.04
Rot. Bonds6

About 2-(butylamino)-N-(3-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide

2-(butylamino)-N-(3-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide (PubChem CID 109320536) has the molecular formula C16H18ClFN4O and a molecular weight of 336.80 g/mol. Its IUPAC name is 2-(butylamino)-N-(3-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(butylamino)-N-(3-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide
PubChem CID109320536
Molecular FormulaC16H18ClFN4O
Molecular Weight336.80 g/mol
Exact Mass336.12
IUPAC Name2-(butylamino)-N-(3-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide
SMILESCCCCNc1nc(C)cc(C(=O)Nc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C16H18ClFN4O/c1-3-4-7-19-16-20-10(2)8-14(22-16)15(23)21-11-5-6-13(18)12(17)9-11/h5-6,8-9H,3-4,7H2,1-2H3,(H,21,23)(H,19,20,22)
InChIKeyZJSOZAVETXZAIP-UHFFFAOYSA-N
XLogP4.04
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 54.04
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-(3-chloro-4-fluorophenyl)-6-methyl-2-(2-methylpropylamino)pyrimidine-4-carboxamide
CID 109320915
2-(butylamino)-6-methyl-N-(4-propan-2-ylphenyl)pyrimidine-4-carboxamide
CID 109320521
2-(butylamino)-N-(4-tert-butylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109320526
2-(butylamino)-6-methyl-N-phenylpyrimidine-4-carboxamide
CID 109320503
N-(3,5-dichlorophenyl)-6-methyl-2-(pentylamino)pyrimidine-4-carboxamide
CID 109333401
6-methyl-2-(pentylamino)-N-(4-propan-2-ylphenyl)pyrimidine-4-carboxamide
CID 109333333
N-(3-chloro-4-fluorophenyl)-6-methyl-2-(propan-2-ylamino)pyrimidine-4-carboxamide
CID 109319375
2-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpyrimidine-4-carboxamide
CID 109320582
N-(3-chloro-4-fluorophenyl)-5-(pentylamino)pyridine-2-carboxamide
CID 109195858
2-(butylamino)-N-(3-methoxyphenyl)-6-methylpyrimidine-4-carboxamide
CID 109320543
N-(3,4-dimethylphenyl)-6-methyl-2-(propylamino)pyrimidine-4-carboxamide
CID 109318960
2-(3-chloro-4-fluoroanilino)-N-(4-fluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109336900

Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-N-(3-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide?
The IUPAC name of 2-(butylamino)-N-(3-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide (CID 109320536) is 2-(butylamino)-N-(3-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-(butylamino)-N-(3-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for 2-(butylamino)-N-(3-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide is CCCCNc1nc(C)cc(C(=O)Nc2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 2-(butylamino)-N-(3-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide?
The InChIKey is ZJSOZAVETXZAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN4O/c1-3-4-7-19-16-20-10(2)8-14(22-16)15(23)21-11-5-6-13(18)12(17)9-11/h5-6,8-9H,3-4,7H2,1-2H3,(H,21,23)(H,19,20,22).
What are the key properties of 2-(butylamino)-N-(3-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide?
2-(butylamino)-N-(3-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide has a molecular weight of 336.80 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-N-(3-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109320536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).