N-(3-methylbutyl)-2-(prop-2-enylamino)pyrimidine-4-carboxamide

C13H20N4O — CID 109295989

IUPACN-(3-methylbutyl)-2-(prop-2-enylamino)pyrimidine-4-carboxamide
SMILESC=CCNc1nccc(C(=O)NCCC(C)C)n1
InChIInChI=1S/C13H20N4O/c1-4-7-15-13-16-9-6-11(17-13)12(18)14-8-5-10(2)3/h4,6,9-10H,1,5,7-8H2,2-3H3,(H,14,18)(H,15,16,17)
InChIKeyACMCWXPBMXUBHJ-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.85
Rot. Bonds7

About N-(3-methylbutyl)-2-(prop-2-enylamino)pyrimidine-4-carboxamide

N-(3-methylbutyl)-2-(prop-2-enylamino)pyrimidine-4-carboxamide (PubChem CID 109295989) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is N-(3-methylbutyl)-2-(prop-2-enylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-2-(prop-2-enylamino)pyrimidine-4-carboxamide
PubChem CID109295989
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC NameN-(3-methylbutyl)-2-(prop-2-enylamino)pyrimidine-4-carboxamide
SMILESC=CCNc1nccc(C(=O)NCCC(C)C)n1
InChIInChI=1S/C13H20N4O/c1-4-7-15-13-16-9-6-11(17-13)12(18)14-8-5-10(2)3/h4,6,9-10H,1,5,7-8H2,2-3H3,(H,14,18)(H,15,16,17)
InChIKeyACMCWXPBMXUBHJ-UHFFFAOYSA-N
XLogP1.85
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(3-methylbutyl)-2-(prop-2-enylamino)pyrimidine-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

N-prop-2-enyl-2-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 109295911
N-(3-methylbutyl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109307488
N-butyl-2-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109296575
N-[2-(4-chlorophenyl)ethyl]-2-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 109295966
2-(3-methylbutylamino)-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109307886
2-[2-(cyclohexen-1-yl)ethylamino]-N-(3-methylbutyl)pyrimidine-4-carboxamide
CID 109299371
N-[2-(2,4-dichlorophenyl)ethyl]-2-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 109295997
N-[(2-fluorophenyl)methyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109305403
2-[4-(diethylamino)anilino]-N-(3-methylbutyl)pyrimidine-4-carboxamide
CID 109311924
2-methyl-N-(3-methylbutyl)-6-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 109361234
2-(3-methylbutylamino)-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide
CID 109307058
2-(2,5-dimethylanilino)-N-(3-methylbutyl)pyrimidine-4-carboxamide
CID 109311869

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-2-(prop-2-enylamino)pyrimidine-4-carboxamide?
The IUPAC name of N-(3-methylbutyl)-2-(prop-2-enylamino)pyrimidine-4-carboxamide (CID 109295989) is N-(3-methylbutyl)-2-(prop-2-enylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(3-methylbutyl)-2-(prop-2-enylamino)pyrimidine-4-carboxamide?
The canonical SMILES for N-(3-methylbutyl)-2-(prop-2-enylamino)pyrimidine-4-carboxamide is C=CCNc1nccc(C(=O)NCCC(C)C)n1.
What is the InChIKey of N-(3-methylbutyl)-2-(prop-2-enylamino)pyrimidine-4-carboxamide?
The InChIKey is ACMCWXPBMXUBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-4-7-15-13-16-9-6-11(17-13)12(18)14-8-5-10(2)3/h4,6,9-10H,1,5,7-8H2,2-3H3,(H,14,18)(H,15,16,17).
What are the key properties of N-(3-methylbutyl)-2-(prop-2-enylamino)pyrimidine-4-carboxamide?
N-(3-methylbutyl)-2-(prop-2-enylamino)pyrimidine-4-carboxamide has a molecular weight of 248.33 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-2-(prop-2-enylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109295989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).