4-[5-(2-methylphenyl)benzimidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine

C26H23N5 — CID 59924910

IUPAC4-[5-(2-methylphenyl)benzimidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
SMILESCc1ccccc1-c1ccc2c(c1)ncn2-c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIInChI=1S/C26H23N5/c1-18-8-6-7-11-22(18)21-12-13-24-23(16-21)28-17-31(24)25-14-15-27-26(30-25)29-19(2)20-9-4-3-5-10-20/h3-17,19H,1-2H3,(H,27,29,30)/t19-/m0/s1
InChIKeyYZYDTWSIOKRPFV-IBGZPJMESA-N
MW405.51 g/mol
LogP5.96
Rot. Bonds5

About 4-[5-(2-methylphenyl)benzimidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine

4-[5-(2-methylphenyl)benzimidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine (PubChem CID 59924910) has the molecular formula C26H23N5 and a molecular weight of 405.51 g/mol. Its IUPAC name is 4-[5-(2-methylphenyl)benzimidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-(2-methylphenyl)benzimidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
PubChem CID59924910
Molecular FormulaC26H23N5
Molecular Weight405.51 g/mol
Exact Mass405.20
IUPAC Name4-[5-(2-methylphenyl)benzimidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
SMILESCc1ccccc1-c1ccc2c(c1)ncn2-c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIInChI=1S/C26H23N5/c1-18-8-6-7-11-22(18)21-12-13-24-23(16-21)28-17-31(24)25-14-15-27-26(30-25)29-19(2)20-9-4-3-5-10-20/h3-17,19H,1-2H3,(H,27,29,30)/t19-/m0/s1
InChIKeyYZYDTWSIOKRPFV-IBGZPJMESA-N
XLogP5.96
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.51
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-methylphenyl)benzimidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine?
The IUPAC name of 4-[5-(2-methylphenyl)benzimidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine (CID 59924910) is 4-[5-(2-methylphenyl)benzimidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[5-(2-methylphenyl)benzimidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine?
The canonical SMILES for 4-[5-(2-methylphenyl)benzimidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine is Cc1ccccc1-c1ccc2c(c1)ncn2-c1ccnc(N[C@@H](C)c2ccccc2)n1.
What is the InChIKey of 4-[5-(2-methylphenyl)benzimidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine?
The InChIKey is YZYDTWSIOKRPFV-IBGZPJMESA-N. The full InChI is InChI=1S/C26H23N5/c1-18-8-6-7-11-22(18)21-12-13-24-23(16-21)28-17-31(24)25-14-15-27-26(30-25)29-19(2)20-9-4-3-5-10-20/h3-17,19H,1-2H3,(H,27,29,30)/t19-/m0/s1.
What are the key properties of 4-[5-(2-methylphenyl)benzimidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine?
4-[5-(2-methylphenyl)benzimidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine has a molecular weight of 405.51 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-methylphenyl)benzimidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine is sourced from PubChem (CID 59924910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).