4-(benzimidazol-1-yl)-N-prop-2-enylpyrimidin-2-amine

C14H13N5 — CID 70003536

IUPAC4-(benzimidazol-1-yl)-N-prop-2-enylpyrimidin-2-amine
SMILESC=CCNc1nccc(-n2cnc3ccccc32)n1
InChIInChI=1S/C14H13N5/c1-2-8-15-14-16-9-7-13(18-14)19-10-17-11-5-3-4-6-12(11)19/h2-7,9-10H,1,8H2,(H,15,16,18)
InChIKeyBDHNDVCARRALOD-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.41
Rot. Bonds4

About 4-(benzimidazol-1-yl)-N-prop-2-enylpyrimidin-2-amine

4-(benzimidazol-1-yl)-N-prop-2-enylpyrimidin-2-amine (PubChem CID 70003536) has the molecular formula C14H13N5 and a molecular weight of 251.29 g/mol. Its IUPAC name is 4-(benzimidazol-1-yl)-N-prop-2-enylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(benzimidazol-1-yl)-N-prop-2-enylpyrimidin-2-amine
PubChem CID70003536
Molecular FormulaC14H13N5
Molecular Weight251.29 g/mol
Exact Mass251.12
IUPAC Name4-(benzimidazol-1-yl)-N-prop-2-enylpyrimidin-2-amine
SMILESC=CCNc1nccc(-n2cnc3ccccc32)n1
InChIInChI=1S/C14H13N5/c1-2-8-15-14-16-9-7-13(18-14)19-10-17-11-5-3-4-6-12(11)19/h2-7,9-10H,1,8H2,(H,15,16,18)
InChIKeyBDHNDVCARRALOD-UHFFFAOYSA-N
XLogP2.41
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(benzimidazol-1-yl)-N-prop-2-enylpyrimidin-2-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(benzimidazol-1-yl)-N-prop-2-enylpyrimidin-2-amine?
The IUPAC name of 4-(benzimidazol-1-yl)-N-prop-2-enylpyrimidin-2-amine (CID 70003536) is 4-(benzimidazol-1-yl)-N-prop-2-enylpyrimidin-2-amine.
What is the SMILES notation for 4-(benzimidazol-1-yl)-N-prop-2-enylpyrimidin-2-amine?
The canonical SMILES for 4-(benzimidazol-1-yl)-N-prop-2-enylpyrimidin-2-amine is C=CCNc1nccc(-n2cnc3ccccc32)n1.
What is the InChIKey of 4-(benzimidazol-1-yl)-N-prop-2-enylpyrimidin-2-amine?
The InChIKey is BDHNDVCARRALOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5/c1-2-8-15-14-16-9-7-13(18-14)19-10-17-11-5-3-4-6-12(11)19/h2-7,9-10H,1,8H2,(H,15,16,18).
What are the key properties of 4-(benzimidazol-1-yl)-N-prop-2-enylpyrimidin-2-amine?
4-(benzimidazol-1-yl)-N-prop-2-enylpyrimidin-2-amine has a molecular weight of 251.29 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzimidazol-1-yl)-N-prop-2-enylpyrimidin-2-amine is sourced from PubChem (CID 70003536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).