6-(4-cyanoanilino)-N-(3-methylbutyl)pyrimidine-4-carboxamide

C17H19N5O — CID 109354404

IUPAC6-(4-cyanoanilino)-N-(3-methylbutyl)pyrimidine-4-carboxamide
SMILESCC(C)CCNC(=O)c1cc(Nc2ccc(C#N)cc2)ncn1
InChIInChI=1S/C17H19N5O/c1-12(2)7-8-19-17(23)15-9-16(21-11-20-15)22-14-5-3-13(10-18)4-6-14/h3-6,9,11-12H,7-8H2,1-2H3,(H,19,23)(H,20,21,22)
InChIKeyOKJHLHCBRQYEPW-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.87
Rot. Bonds6

About 6-(4-cyanoanilino)-N-(3-methylbutyl)pyrimidine-4-carboxamide

6-(4-cyanoanilino)-N-(3-methylbutyl)pyrimidine-4-carboxamide (PubChem CID 109354404) has the molecular formula C17H19N5O and a molecular weight of 309.37 g/mol. Its IUPAC name is 6-(4-cyanoanilino)-N-(3-methylbutyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(4-cyanoanilino)-N-(3-methylbutyl)pyrimidine-4-carboxamide
PubChem CID109354404
Molecular FormulaC17H19N5O
Molecular Weight309.37 g/mol
Exact Mass309.16
IUPAC Name6-(4-cyanoanilino)-N-(3-methylbutyl)pyrimidine-4-carboxamide
SMILESCC(C)CCNC(=O)c1cc(Nc2ccc(C#N)cc2)ncn1
InChIInChI=1S/C17H19N5O/c1-12(2)7-8-19-17(23)15-9-16(21-11-20-15)22-14-5-3-13(10-18)4-6-14/h3-6,9,11-12H,7-8H2,1-2H3,(H,19,23)(H,20,21,22)
InChIKeyOKJHLHCBRQYEPW-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

6-(4-cyanoanilino)-N-propylpyrimidine-4-carboxamide
CID 109338626
6-(4-cyanoanilino)-N-(2-methoxyethyl)pyrimidine-4-carboxamide
CID 109343097
6-(4-bromoanilino)-N-(3-methylbutyl)pyrimidine-4-carboxamide
CID 109354342
6-(4-cyanoanilino)-N-[2-(dimethylamino)ethyl]pyrimidine-4-carboxamide
CID 109344404
6-[4-(dimethylamino)anilino]-N-(3-methylbutyl)pyrimidine-4-carboxamide
CID 109354367
4-(4-cyanoanilino)-N-(3-methylbutyl)pyridine-2-carboxamide
CID 109217376
6-[4-(diethylamino)anilino]-N-(3-methylbutyl)pyrimidine-4-carboxamide
CID 109354368
6-(4-cyanoanilino)-N-(3,5-dimethylphenyl)pyrimidine-4-carboxamide
CID 109357075
6-(4-cyanoanilino)-N-(4-ethoxyphenyl)pyrimidine-4-carboxamide
CID 109359086
6-(2-ethylanilino)-N-(3-methylbutyl)pyrimidine-4-carboxamide
CID 109354320
N-(4-cyanophenyl)-6-(4-fluoroanilino)pyrimidine-4-carboxamide
CID 109357985
N-(4-bromophenyl)-6-(4-cyanoanilino)pyrimidine-4-carboxamide
CID 109358687

Frequently Asked Questions

What is the IUPAC name of 6-(4-cyanoanilino)-N-(3-methylbutyl)pyrimidine-4-carboxamide?
The IUPAC name of 6-(4-cyanoanilino)-N-(3-methylbutyl)pyrimidine-4-carboxamide (CID 109354404) is 6-(4-cyanoanilino)-N-(3-methylbutyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 6-(4-cyanoanilino)-N-(3-methylbutyl)pyrimidine-4-carboxamide?
The canonical SMILES for 6-(4-cyanoanilino)-N-(3-methylbutyl)pyrimidine-4-carboxamide is CC(C)CCNC(=O)c1cc(Nc2ccc(C#N)cc2)ncn1.
What is the InChIKey of 6-(4-cyanoanilino)-N-(3-methylbutyl)pyrimidine-4-carboxamide?
The InChIKey is OKJHLHCBRQYEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O/c1-12(2)7-8-19-17(23)15-9-16(21-11-20-15)22-14-5-3-13(10-18)4-6-14/h3-6,9,11-12H,7-8H2,1-2H3,(H,19,23)(H,20,21,22).
What are the key properties of 6-(4-cyanoanilino)-N-(3-methylbutyl)pyrimidine-4-carboxamide?
6-(4-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 6-(4-cyanoanilino)-N-(3-methylbutyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109354404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).