3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N,N-bis(prop-2-enyl)benzimidazol-5-amine

C25H26N6 — CID 59924740

IUPAC3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N,N-bis(prop-2-enyl)benzimidazol-5-amine
SMILESC=CCN(CC=C)c1ccc2ncn(-c3ccnc(N[C@@H](C)c4ccccc4)n3)c2c1
InChIInChI=1S/C25H26N6/c1-4-15-30(16-5-2)21-11-12-22-23(17-21)31(18-27-22)24-13-14-26-25(29-24)28-19(3)20-9-7-6-8-10-20/h4-14,17-19H,1-2,15-16H2,3H3,(H,26,28,29)/t19-/m0/s1
InChIKeyWLBRKYLWSJQWDW-IBGZPJMESA-N
MW410.53 g/mol
LogP5.17
Rot. Bonds9

About 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N,N-bis(prop-2-enyl)benzimidazol-5-amine

3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N,N-bis(prop-2-enyl)benzimidazol-5-amine (PubChem CID 59924740) has the molecular formula C25H26N6 and a molecular weight of 410.53 g/mol. Its IUPAC name is 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N,N-bis(prop-2-enyl)benzimidazol-5-amine.

Molecular Properties

Compound Name3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N,N-bis(prop-2-enyl)benzimidazol-5-amine
PubChem CID59924740
Molecular FormulaC25H26N6
Molecular Weight410.53 g/mol
Exact Mass410.22
IUPAC Name3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N,N-bis(prop-2-enyl)benzimidazol-5-amine
SMILESC=CCN(CC=C)c1ccc2ncn(-c3ccnc(N[C@@H](C)c4ccccc4)n3)c2c1
InChIInChI=1S/C25H26N6/c1-4-15-30(16-5-2)21-11-12-22-23(17-21)31(18-27-22)24-13-14-26-25(29-24)28-19(3)20-9-7-6-8-10-20/h4-14,17-19H,1-2,15-16H2,3H3,(H,26,28,29)/t19-/m0/s1
InChIKeyWLBRKYLWSJQWDW-IBGZPJMESA-N
XLogP5.17
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.53
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N,N-bis(prop-2-enyl)benzimidazol-5-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 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N,N-bis(prop-2-enyl)benzimidazol-5-amine?
The IUPAC name of 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N,N-bis(prop-2-enyl)benzimidazol-5-amine (CID 59924740) is 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N,N-bis(prop-2-enyl)benzimidazol-5-amine.
What is the SMILES notation for 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N,N-bis(prop-2-enyl)benzimidazol-5-amine?
The canonical SMILES for 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N,N-bis(prop-2-enyl)benzimidazol-5-amine is C=CCN(CC=C)c1ccc2ncn(-c3ccnc(N[C@@H](C)c4ccccc4)n3)c2c1.
What is the InChIKey of 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N,N-bis(prop-2-enyl)benzimidazol-5-amine?
The InChIKey is WLBRKYLWSJQWDW-IBGZPJMESA-N. The full InChI is InChI=1S/C25H26N6/c1-4-15-30(16-5-2)21-11-12-22-23(17-21)31(18-27-22)24-13-14-26-25(29-24)28-19(3)20-9-7-6-8-10-20/h4-14,17-19H,1-2,15-16H2,3H3,(H,26,28,29)/t19-/m0/s1.
What are the key properties of 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N,N-bis(prop-2-enyl)benzimidazol-5-amine?
3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N,N-bis(prop-2-enyl)benzimidazol-5-amine has a molecular weight of 410.53 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N,N-bis(prop-2-enyl)benzimidazol-5-amine is sourced from PubChem (CID 59924740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).