N-butyl-6-(2-fluoroanilino)-2-phenylpyrimidine-4-carboxamide

C21H21FN4O — CID 112852323

IUPACN-butyl-6-(2-fluoroanilino)-2-phenylpyrimidine-4-carboxamide
SMILESCCCCNC(=O)c1cc(Nc2ccccc2F)nc(-c2ccccc2)n1
InChIInChI=1S/C21H21FN4O/c1-2-3-13-23-21(27)18-14-19(24-17-12-8-7-11-16(17)22)26-20(25-18)15-9-5-4-6-10-15/h4-12,14H,2-3,13H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyJGCVKLIQNKEOPY-UHFFFAOYSA-N
MW364.42 g/mol
LogP4.56
Rot. Bonds7

About N-butyl-6-(2-fluoroanilino)-2-phenylpyrimidine-4-carboxamide

N-butyl-6-(2-fluoroanilino)-2-phenylpyrimidine-4-carboxamide (PubChem CID 112852323) has the molecular formula C21H21FN4O and a molecular weight of 364.42 g/mol. Its IUPAC name is N-butyl-6-(2-fluoroanilino)-2-phenylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-butyl-6-(2-fluoroanilino)-2-phenylpyrimidine-4-carboxamide
PubChem CID112852323
Molecular FormulaC21H21FN4O
Molecular Weight364.42 g/mol
Exact Mass364.17
IUPAC NameN-butyl-6-(2-fluoroanilino)-2-phenylpyrimidine-4-carboxamide
SMILESCCCCNC(=O)c1cc(Nc2ccccc2F)nc(-c2ccccc2)n1
InChIInChI=1S/C21H21FN4O/c1-2-3-13-23-21(27)18-14-19(24-17-12-8-7-11-16(17)22)26-20(25-18)15-9-5-4-6-10-15/h4-12,14H,2-3,13H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyJGCVKLIQNKEOPY-UHFFFAOYSA-N
XLogP4.56
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 54.56
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

6-(butylamino)-N-(2-fluorophenyl)-2-phenylpyrimidine-4-carboxamide
CID 112852260
6-(2,4-difluoroanilino)-N-(3-methoxypropyl)-2-phenylpyrimidine-4-carboxamide
CID 112853397
6-anilino-2-phenyl-N-propylpyrimidine-4-carboxamide
CID 112851408
2-phenyl-6-(2-propan-2-yloxyanilino)-N-propylpyrimidine-4-carboxamide
CID 112851428
6-(2-fluoroanilino)-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-4-carboxamide
CID 112853587
6-(2,3-dimethylanilino)-N-(3-methoxypropyl)-2-phenylpyrimidine-4-carboxamide
CID 112853384
6-anilino-N-[3-(dimethylamino)propyl]-2-phenylpyrimidine-4-carboxamide
CID 112853763
N-[2-(dimethylamino)ethyl]-6-(2-methylanilino)-2-phenylpyrimidine-4-carboxamide
CID 112853682
2-phenyl-N-(3-phenylpropyl)-6-(propylamino)pyrimidine-4-carboxamide
CID 112851285
6-(2,5-dimethoxyanilino)-2-phenyl-N-propylpyrimidine-4-carboxamide
CID 112851430
6-[(5-methyl-1,2-oxazol-3-yl)amino]-2-phenyl-N-propylpyrimidine-4-carboxamide
CID 112851453
6-(2-cyanoanilino)-N-(2-methoxyethyl)-2-phenylpyrimidine-4-carboxamide
CID 112853277

Frequently Asked Questions

What is the IUPAC name of N-butyl-6-(2-fluoroanilino)-2-phenylpyrimidine-4-carboxamide?
The IUPAC name of N-butyl-6-(2-fluoroanilino)-2-phenylpyrimidine-4-carboxamide (CID 112852323) is N-butyl-6-(2-fluoroanilino)-2-phenylpyrimidine-4-carboxamide.
What is the SMILES notation for N-butyl-6-(2-fluoroanilino)-2-phenylpyrimidine-4-carboxamide?
The canonical SMILES for N-butyl-6-(2-fluoroanilino)-2-phenylpyrimidine-4-carboxamide is CCCCNC(=O)c1cc(Nc2ccccc2F)nc(-c2ccccc2)n1.
What is the InChIKey of N-butyl-6-(2-fluoroanilino)-2-phenylpyrimidine-4-carboxamide?
The InChIKey is JGCVKLIQNKEOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O/c1-2-3-13-23-21(27)18-14-19(24-17-12-8-7-11-16(17)22)26-20(25-18)15-9-5-4-6-10-15/h4-12,14H,2-3,13H2,1H3,(H,23,27)(H,24,25,26).
What are the key properties of N-butyl-6-(2-fluoroanilino)-2-phenylpyrimidine-4-carboxamide?
N-butyl-6-(2-fluoroanilino)-2-phenylpyrimidine-4-carboxamide has a molecular weight of 364.42 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-(2-fluoroanilino)-2-phenylpyrimidine-4-carboxamide is sourced from PubChem (CID 112852323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).