N-butyl-2-(3-fluoroanilino)-N-methylpyrimidine-4-carboxamide

C16H19FN4O — CID 109312393

IUPACN-butyl-2-(3-fluoroanilino)-N-methylpyrimidine-4-carboxamide
SMILESCCCCN(C)C(=O)c1ccnc(Nc2cccc(F)c2)n1
InChIInChI=1S/C16H19FN4O/c1-3-4-10-21(2)15(22)14-8-9-18-16(20-14)19-13-7-5-6-12(17)11-13/h5-9,11H,3-4,10H2,1-2H3,(H,18,19,20)
InChIKeySOTODJTWSKQAJI-UHFFFAOYSA-N
MW302.35 g/mol
LogP3.23
Rot. Bonds6

About N-butyl-2-(3-fluoroanilino)-N-methylpyrimidine-4-carboxamide

N-butyl-2-(3-fluoroanilino)-N-methylpyrimidine-4-carboxamide (PubChem CID 109312393) has the molecular formula C16H19FN4O and a molecular weight of 302.35 g/mol. Its IUPAC name is N-butyl-2-(3-fluoroanilino)-N-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-butyl-2-(3-fluoroanilino)-N-methylpyrimidine-4-carboxamide
PubChem CID109312393
Molecular FormulaC16H19FN4O
Molecular Weight302.35 g/mol
Exact Mass302.15
IUPAC NameN-butyl-2-(3-fluoroanilino)-N-methylpyrimidine-4-carboxamide
SMILESCCCCN(C)C(=O)c1ccnc(Nc2cccc(F)c2)n1
InChIInChI=1S/C16H19FN4O/c1-3-4-10-21(2)15(22)14-8-9-18-16(20-14)19-13-7-5-6-12(17)11-13/h5-9,11H,3-4,10H2,1-2H3,(H,18,19,20)
InChIKeySOTODJTWSKQAJI-UHFFFAOYSA-N
XLogP3.23
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-acetamidoanilino)-N-butyl-N-methylpyrimidine-4-carboxamide
CID 109312376
N,N-diethyl-2-(3-fluoroanilino)pyrimidine-4-carboxamide
CID 109310906
N-butyl-2-[4-(diethylamino)anilino]-N-methylpyrimidine-4-carboxamide
CID 109312384
2-(3-fluoroanilino)-N-(3-methoxypropyl)pyrimidine-4-carboxamide
CID 109300300
N-butyl-N-methyl-4-(3-methylanilino)pyridine-2-carboxamide
CID 109217712
N-butyl-4-(2,4-difluoroanilino)-N-methylpyridine-2-carboxamide
CID 109217787
2-(3-fluoroanilino)-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109314152
N-benzyl-N-methyl-2-(3-methylanilino)pyrimidine-4-carboxamide
CID 109305156
N-(2,6-dichlorophenyl)-2-(3-fluoroanilino)pyrimidine-4-carboxamide
CID 109318480
2-(3,4-dichloroanilino)-N-(3-fluorophenyl)pyrimidine-4-carboxamide
CID 109318502
N-[3-(dimethylamino)propyl]-2-(3-methylanilino)pyrimidine-4-carboxamide
CID 109301921
2-(3-chloro-4-fluoroanilino)-N-methyl-N-(2-pyridin-4-ylethyl)pyrimidine-4-carboxamide
CID 109309074

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(3-fluoroanilino)-N-methylpyrimidine-4-carboxamide?
The IUPAC name of N-butyl-2-(3-fluoroanilino)-N-methylpyrimidine-4-carboxamide (CID 109312393) is N-butyl-2-(3-fluoroanilino)-N-methylpyrimidine-4-carboxamide.
What is the SMILES notation for N-butyl-2-(3-fluoroanilino)-N-methylpyrimidine-4-carboxamide?
The canonical SMILES for N-butyl-2-(3-fluoroanilino)-N-methylpyrimidine-4-carboxamide is CCCCN(C)C(=O)c1ccnc(Nc2cccc(F)c2)n1.
What is the InChIKey of N-butyl-2-(3-fluoroanilino)-N-methylpyrimidine-4-carboxamide?
The InChIKey is SOTODJTWSKQAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O/c1-3-4-10-21(2)15(22)14-8-9-18-16(20-14)19-13-7-5-6-12(17)11-13/h5-9,11H,3-4,10H2,1-2H3,(H,18,19,20).
What are the key properties of N-butyl-2-(3-fluoroanilino)-N-methylpyrimidine-4-carboxamide?
N-butyl-2-(3-fluoroanilino)-N-methylpyrimidine-4-carboxamide has a molecular weight of 302.35 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(3-fluoroanilino)-N-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109312393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).