6-(3-cyanoanilino)-N-pentylpyrimidine-4-carboxamide

C17H19N5O — CID 109354614

IUPAC6-(3-cyanoanilino)-N-pentylpyrimidine-4-carboxamide
SMILESCCCCCNC(=O)c1cc(Nc2cccc(C#N)c2)ncn1
InChIInChI=1S/C17H19N5O/c1-2-3-4-8-19-17(23)15-10-16(21-12-20-15)22-14-7-5-6-13(9-14)11-18/h5-7,9-10,12H,2-4,8H2,1H3,(H,19,23)(H,20,21,22)
InChIKeyWJWWYDKCVXFCNE-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.01
Rot. Bonds7

About 6-(3-cyanoanilino)-N-pentylpyrimidine-4-carboxamide

6-(3-cyanoanilino)-N-pentylpyrimidine-4-carboxamide (PubChem CID 109354614) has the molecular formula C17H19N5O and a molecular weight of 309.37 g/mol. Its IUPAC name is 6-(3-cyanoanilino)-N-pentylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(3-cyanoanilino)-N-pentylpyrimidine-4-carboxamide
PubChem CID109354614
Molecular FormulaC17H19N5O
Molecular Weight309.37 g/mol
Exact Mass309.16
IUPAC Name6-(3-cyanoanilino)-N-pentylpyrimidine-4-carboxamide
SMILESCCCCCNC(=O)c1cc(Nc2cccc(C#N)c2)ncn1
InChIInChI=1S/C17H19N5O/c1-2-3-4-8-19-17(23)15-10-16(21-12-20-15)22-14-7-5-6-13(9-14)11-18/h5-7,9-10,12H,2-4,8H2,1H3,(H,19,23)(H,20,21,22)
InChIKeyWJWWYDKCVXFCNE-UHFFFAOYSA-N
XLogP3.01
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-(3-cyanoanilino)-N-pentylpyrimidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(3-acetylanilino)-N-pentylpyrimidine-4-carboxamide
CID 109354575
6-(4-cyanoanilino)-N-propylpyrimidine-4-carboxamide
CID 109338626
6-(3-cyanoanilino)-N-(4-ethoxyphenyl)pyrimidine-4-carboxamide
CID 109359085
6-(2,6-dimethylanilino)-N-pentylpyrimidine-4-carboxamide
CID 109354537
methyl 3-[[6-(butylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109340145
6-(3-cyanoanilino)-N-(2,6-dimethylphenyl)pyrimidine-4-carboxamide
CID 109357156
6-(3-cyanoanilino)-2-methyl-N-propylpyrimidine-4-carboxamide
CID 109360365
6-(3-cyanoanilino)-N-(2,5-dimethylphenyl)pyrimidine-4-carboxamide
CID 109356910
N-(5-chloro-2-methylphenyl)-6-(3-cyanoanilino)pyrimidine-4-carboxamide
CID 109358414
6-(4-acetamidoanilino)-N-(3-cyanophenyl)pyrimidine-4-carboxamide
CID 109359458
6-(4-cyanoanilino)-N-(2-methoxyethyl)pyrimidine-4-carboxamide
CID 109343097
6-(3-cyanoanilino)-N-(3,4-dimethoxyphenyl)pyrimidine-4-carboxamide
CID 109359281

Frequently Asked Questions

What is the IUPAC name of 6-(3-cyanoanilino)-N-pentylpyrimidine-4-carboxamide?
The IUPAC name of 6-(3-cyanoanilino)-N-pentylpyrimidine-4-carboxamide (CID 109354614) is 6-(3-cyanoanilino)-N-pentylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-(3-cyanoanilino)-N-pentylpyrimidine-4-carboxamide?
The canonical SMILES for 6-(3-cyanoanilino)-N-pentylpyrimidine-4-carboxamide is CCCCCNC(=O)c1cc(Nc2cccc(C#N)c2)ncn1.
What is the InChIKey of 6-(3-cyanoanilino)-N-pentylpyrimidine-4-carboxamide?
The InChIKey is WJWWYDKCVXFCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O/c1-2-3-4-8-19-17(23)15-10-16(21-12-20-15)22-14-7-5-6-13(9-14)11-18/h5-7,9-10,12H,2-4,8H2,1H3,(H,19,23)(H,20,21,22).
What are the key properties of 6-(3-cyanoanilino)-N-pentylpyrimidine-4-carboxamide?
6-(3-cyanoanilino)-N-pentylpyrimidine-4-carboxamide has a molecular weight of 309.37 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyanoanilino)-N-pentylpyrimidine-4-carboxamide is sourced from PubChem (CID 109354614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).