N-[(2-methoxy-3-methylphenyl)methyl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-amine;molecular hydrogen

C28H32N6O — CID 142035764

IUPACN-[(2-methoxy-3-methylphenyl)methyl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-amine;molecular hydrogen
SMILESCOc1c(C)cccc1CNc1ccc2c(c1)ncn2-c1ccnc(N[C@@H](C)c2ccccc2)n1.[H][H].[H][H]
InChIInChI=1S/C28H28N6O.2H2/c1-19-8-7-11-22(27(19)35-3)17-30-23-12-13-25-24(16-23)31-18-34(25)26-14-15-29-28(33-26)32-20(2)21-9-5-4-6-10-21;;/h4-16,18,20,30H,17H2,1-3H3,(H,29,32,33);2*1H/t20-;;/m0../s1
InChIKeyDQEMUSRSELSDPJ-FJSYBICCSA-N
MW468.61 g/mol
LogP6.41
Rot. Bonds8

About N-[(2-methoxy-3-methylphenyl)methyl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-amine;molecular hydrogen

N-[(2-methoxy-3-methylphenyl)methyl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-amine;molecular hydrogen (PubChem CID 142035764) has the molecular formula C28H32N6O and a molecular weight of 468.61 g/mol. Its IUPAC name is N-[(2-methoxy-3-methylphenyl)methyl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-amine;molecular hydrogen.

Molecular Properties

Compound NameN-[(2-methoxy-3-methylphenyl)methyl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-amine;molecular hydrogen
PubChem CID142035764
Molecular FormulaC28H32N6O
Molecular Weight468.61 g/mol
Exact Mass468.26
IUPAC NameN-[(2-methoxy-3-methylphenyl)methyl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-amine;molecular hydrogen
SMILESCOc1c(C)cccc1CNc1ccc2c(c1)ncn2-c1ccnc(N[C@@H](C)c2ccccc2)n1.[H][H].[H][H]
InChIInChI=1S/C28H28N6O.2H2/c1-19-8-7-11-22(27(19)35-3)17-30-23-12-13-25-24(16-23)31-18-34(25)26-14-15-29-28(33-26)32-20(2)21-9-5-4-6-10-21;;/h4-16,18,20,30H,17H2,1-3H3,(H,29,32,33);2*1H/t20-;;/m0../s1
InChIKeyDQEMUSRSELSDPJ-FJSYBICCSA-N
XLogP6.41
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.61
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_bim(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxy-3-methylphenyl)methyl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-amine;molecular hydrogen?
The IUPAC name of N-[(2-methoxy-3-methylphenyl)methyl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-amine;molecular hydrogen (CID 142035764) is N-[(2-methoxy-3-methylphenyl)methyl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-amine;molecular hydrogen.
What is the SMILES notation for N-[(2-methoxy-3-methylphenyl)methyl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-amine;molecular hydrogen?
The canonical SMILES for N-[(2-methoxy-3-methylphenyl)methyl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-amine;molecular hydrogen is COc1c(C)cccc1CNc1ccc2c(c1)ncn2-c1ccnc(N[C@@H](C)c2ccccc2)n1.[H][H].[H][H].
What is the InChIKey of N-[(2-methoxy-3-methylphenyl)methyl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-amine;molecular hydrogen?
The InChIKey is DQEMUSRSELSDPJ-FJSYBICCSA-N. The full InChI is InChI=1S/C28H28N6O.2H2/c1-19-8-7-11-22(27(19)35-3)17-30-23-12-13-25-24(16-23)31-18-34(25)26-14-15-29-28(33-26)32-20(2)21-9-5-4-6-10-21;;/h4-16,18,20,30H,17H2,1-3H3,(H,29,32,33);2*1H/t20-;;/m0../s1.
What are the key properties of N-[(2-methoxy-3-methylphenyl)methyl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-amine;molecular hydrogen?
N-[(2-methoxy-3-methylphenyl)methyl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-amine;molecular hydrogen has a molecular weight of 468.61 g/mol, XLogP of 6.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxy-3-methylphenyl)methyl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-amine;molecular hydrogen is sourced from PubChem (CID 142035764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).