2-(3-cyanoanilino)-N-(3-methylbutyl)pyrimidine-4-carboxamide

C17H19N5O — CID 109311960

IUPAC2-(3-cyanoanilino)-N-(3-methylbutyl)pyrimidine-4-carboxamide
SMILESCC(C)CCNC(=O)c1ccnc(Nc2cccc(C#N)c2)n1
InChIInChI=1S/C17H19N5O/c1-12(2)6-8-19-16(23)15-7-9-20-17(22-15)21-14-5-3-4-13(10-14)11-18/h3-5,7,9-10,12H,6,8H2,1-2H3,(H,19,23)(H,20,21,22)
InChIKeyKHBRINZIPFTYAE-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.87
Rot. Bonds6

About 2-(3-cyanoanilino)-N-(3-methylbutyl)pyrimidine-4-carboxamide

2-(3-cyanoanilino)-N-(3-methylbutyl)pyrimidine-4-carboxamide (PubChem CID 109311960) has the molecular formula C17H19N5O and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-(3-cyanoanilino)-N-(3-methylbutyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(3-cyanoanilino)-N-(3-methylbutyl)pyrimidine-4-carboxamide
PubChem CID109311960
Molecular FormulaC17H19N5O
Molecular Weight309.37 g/mol
Exact Mass309.16
IUPAC Name2-(3-cyanoanilino)-N-(3-methylbutyl)pyrimidine-4-carboxamide
SMILESCC(C)CCNC(=O)c1ccnc(Nc2cccc(C#N)c2)n1
InChIInChI=1S/C17H19N5O/c1-12(2)6-8-19-16(23)15-7-9-20-17(22-15)21-14-5-3-4-13(10-14)11-18/h3-5,7,9-10,12H,6,8H2,1-2H3,(H,19,23)(H,20,21,22)
InChIKeyKHBRINZIPFTYAE-UHFFFAOYSA-N
XLogP2.87
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-cyanoanilino)-N-[2-(4-fluorophenyl)ethyl]pyrimidine-4-carboxamide
CID 109308543
N-benzyl-2-(3-cyanoanilino)-N-propan-2-ylpyrimidine-4-carboxamide
CID 109311728
2-(3-cyanoanilino)-N-[(2-methoxyphenyl)methyl]pyrimidine-4-carboxamide
CID 109306327
N-(3-cyanophenyl)-2-(4-propan-2-ylanilino)pyrimidine-4-carboxamide
CID 109316121
2-(3-cyanoanilino)-N-(2,4,6-trimethylphenyl)pyrimidine-4-carboxamide
CID 109316241
N-(3-cyanophenyl)-2-[2,6-di(propan-2-yl)anilino]pyrimidine-4-carboxamide
CID 109318587
4-(4-cyanoanilino)-N-(3-methylbutyl)pyridine-2-carboxamide
CID 109217376
N-(3-methylbutyl)-2-(4-propan-2-yloxyanilino)pyrimidine-4-carboxamide
CID 109311907
2-(3-cyanoanilino)-N-(2-methoxyphenyl)pyrimidine-4-carboxamide
CID 109317597
2-[4-(diethylamino)anilino]-N-(3-methylbutyl)pyrimidine-4-carboxamide
CID 109311924
2-(2,5-dimethylanilino)-N-(3-methylbutyl)pyrimidine-4-carboxamide
CID 109311869
2-(3-chloro-4-fluoroanilino)-N-(3-cyanophenyl)pyrimidine-4-carboxamide
CID 109317340

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyanoanilino)-N-(3-methylbutyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-(3-cyanoanilino)-N-(3-methylbutyl)pyrimidine-4-carboxamide (CID 109311960) is 2-(3-cyanoanilino)-N-(3-methylbutyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(3-cyanoanilino)-N-(3-methylbutyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-(3-cyanoanilino)-N-(3-methylbutyl)pyrimidine-4-carboxamide is CC(C)CCNC(=O)c1ccnc(Nc2cccc(C#N)c2)n1.
What is the InChIKey of 2-(3-cyanoanilino)-N-(3-methylbutyl)pyrimidine-4-carboxamide?
The InChIKey is KHBRINZIPFTYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O/c1-12(2)6-8-19-16(23)15-7-9-20-17(22-15)21-14-5-3-4-13(10-14)11-18/h3-5,7,9-10,12H,6,8H2,1-2H3,(H,19,23)(H,20,21,22).
What are the key properties of 2-(3-cyanoanilino)-N-(3-methylbutyl)pyrimidine-4-carboxamide?
2-(3-cyanoanilino)-N-(3-methylbutyl)pyrimidine-4-carboxamide has a molecular weight of 309.37 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyanoanilino)-N-(3-methylbutyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109311960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).