N-butyl-6-(4-fluoroanilino)-N,2-dimethylpyrimidine-4-carboxamide

C17H21FN4O — CID 112847053

IUPACN-butyl-6-(4-fluoroanilino)-N,2-dimethylpyrimidine-4-carboxamide
SMILESCCCCN(C)C(=O)c1cc(Nc2ccc(F)cc2)nc(C)n1
InChIInChI=1S/C17H21FN4O/c1-4-5-10-22(3)17(23)15-11-16(20-12(2)19-15)21-14-8-6-13(18)7-9-14/h6-9,11H,4-5,10H2,1-3H3,(H,19,20,21)
InChIKeyBTWOFKIODJKCBC-UHFFFAOYSA-N
MW316.38 g/mol
LogP3.54
Rot. Bonds6

About N-butyl-6-(4-fluoroanilino)-N,2-dimethylpyrimidine-4-carboxamide

N-butyl-6-(4-fluoroanilino)-N,2-dimethylpyrimidine-4-carboxamide (PubChem CID 112847053) has the molecular formula C17H21FN4O and a molecular weight of 316.38 g/mol. Its IUPAC name is N-butyl-6-(4-fluoroanilino)-N,2-dimethylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-butyl-6-(4-fluoroanilino)-N,2-dimethylpyrimidine-4-carboxamide
PubChem CID112847053
Molecular FormulaC17H21FN4O
Molecular Weight316.38 g/mol
Exact Mass316.17
IUPAC NameN-butyl-6-(4-fluoroanilino)-N,2-dimethylpyrimidine-4-carboxamide
SMILESCCCCN(C)C(=O)c1cc(Nc2ccc(F)cc2)nc(C)n1
InChIInChI=1S/C17H21FN4O/c1-4-5-10-22(3)17(23)15-11-16(20-12(2)19-15)21-14-8-6-13(18)7-9-14/h6-9,11H,4-5,10H2,1-3H3,(H,19,20,21)
InChIKeyBTWOFKIODJKCBC-UHFFFAOYSA-N
XLogP3.54
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butyl-6-[4-(diethylamino)anilino]-N,2-dimethylpyrimidine-4-carboxamide
CID 112847090
N-butyl-6-(4-tert-butylanilino)-N,2-dimethylpyrimidine-4-carboxamide
CID 112847051
N-butyl-N,2-dimethyl-6-(3-methylanilino)pyrimidine-4-carboxamide
CID 112847031
N-butyl-6-[2-(4-fluorophenyl)ethylamino]-N,2-dimethylpyrimidine-4-carboxamide
CID 109371892
6-(4-fluoroanilino)-2-methyl-N-pentylpyrimidine-4-carboxamide
CID 112846839
N-butyl-N,2-dimethyl-6-(pentylamino)pyrimidine-4-carboxamide
CID 112846701
N-butyl-6-(2,5-dichloroanilino)-N,2-dimethylpyrimidine-4-carboxamide
CID 112847113
6-(4-fluoroanilino)-N,2-dimethyl-N-phenylpyrimidine-4-carboxamide
CID 112848573
methyl 2-[[6-[butyl(methyl)carbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate
CID 112847085
N-butyl-6-(2-methoxy-5-methylanilino)-N,2-dimethylpyrimidine-4-carboxamide
CID 112847072
6-(benzylamino)-N-butyl-N,2-dimethylpyrimidine-4-carboxamide
CID 109368269
2-methyl-6-(4-methylanilino)-N,N-dipropylpyrimidine-4-carboxamide
CID 112847563

Frequently Asked Questions

What is the IUPAC name of N-butyl-6-(4-fluoroanilino)-N,2-dimethylpyrimidine-4-carboxamide?
The IUPAC name of N-butyl-6-(4-fluoroanilino)-N,2-dimethylpyrimidine-4-carboxamide (CID 112847053) is N-butyl-6-(4-fluoroanilino)-N,2-dimethylpyrimidine-4-carboxamide.
What is the SMILES notation for N-butyl-6-(4-fluoroanilino)-N,2-dimethylpyrimidine-4-carboxamide?
The canonical SMILES for N-butyl-6-(4-fluoroanilino)-N,2-dimethylpyrimidine-4-carboxamide is CCCCN(C)C(=O)c1cc(Nc2ccc(F)cc2)nc(C)n1.
What is the InChIKey of N-butyl-6-(4-fluoroanilino)-N,2-dimethylpyrimidine-4-carboxamide?
The InChIKey is BTWOFKIODJKCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O/c1-4-5-10-22(3)17(23)15-11-16(20-12(2)19-15)21-14-8-6-13(18)7-9-14/h6-9,11H,4-5,10H2,1-3H3,(H,19,20,21).
What are the key properties of N-butyl-6-(4-fluoroanilino)-N,2-dimethylpyrimidine-4-carboxamide?
N-butyl-6-(4-fluoroanilino)-N,2-dimethylpyrimidine-4-carboxamide has a molecular weight of 316.38 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-(4-fluoroanilino)-N,2-dimethylpyrimidine-4-carboxamide is sourced from PubChem (CID 112847053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).