N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]pyrimidine-5-carboxamide

C22H18N6O3 — CID 126738054

IUPACN-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]pyrimidine-5-carboxamide
SMILESC=CC(=O)Nc1cccc(-n2c(NC(=O)c3cncnc3)nc3cc(CO)ccc32)c1
InChIInChI=1S/C22H18N6O3/c1-2-20(30)25-16-4-3-5-17(9-16)28-19-7-6-14(12-29)8-18(19)26-22(28)27-21(31)15-10-23-13-24-11-15/h2-11,13,29H,1,12H2,(H,25,30)(H,26,27,31)
InChIKeySSSGVHZVIUFALW-UHFFFAOYSA-N
MW414.43 g/mol
LogP2.68
Rot. Bonds6

About N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]pyrimidine-5-carboxamide

N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]pyrimidine-5-carboxamide (PubChem CID 126738054) has the molecular formula C22H18N6O3 and a molecular weight of 414.43 g/mol. Its IUPAC name is N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]pyrimidine-5-carboxamide
PubChem CID126738054
Molecular FormulaC22H18N6O3
Molecular Weight414.43 g/mol
Exact Mass414.14
IUPAC NameN-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]pyrimidine-5-carboxamide
SMILESC=CC(=O)Nc1cccc(-n2c(NC(=O)c3cncnc3)nc3cc(CO)ccc32)c1
InChIInChI=1S/C22H18N6O3/c1-2-20(30)25-16-4-3-5-17(9-16)28-19-7-6-14(12-29)8-18(19)26-22(28)27-21(31)15-10-23-13-24-11-15/h2-11,13,29H,1,12H2,(H,25,30)(H,26,27,31)
InChIKeySSSGVHZVIUFALW-UHFFFAOYSA-N
XLogP2.68
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]pyrimidine-5-carboxamide 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 N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]pyrimidine-5-carboxamide (CID 126738054) is N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]pyrimidine-5-carboxamide is C=CC(=O)Nc1cccc(-n2c(NC(=O)c3cncnc3)nc3cc(CO)ccc32)c1.
What is the InChIKey of N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]pyrimidine-5-carboxamide?
The InChIKey is SSSGVHZVIUFALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O3/c1-2-20(30)25-16-4-3-5-17(9-16)28-19-7-6-14(12-29)8-18(19)26-22(28)27-21(31)15-10-23-13-24-11-15/h2-11,13,29H,1,12H2,(H,25,30)(H,26,27,31).
What are the key properties of N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]pyrimidine-5-carboxamide?
N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]pyrimidine-5-carboxamide has a molecular weight of 414.43 g/mol, XLogP of 2.68, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 126738054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).