N-benzyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazole-5-carboxamide

C27H24N6O — CID 59924918

IUPACN-benzyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazole-5-carboxamide
SMILESC[C@H](Nc1nccc(-n2cnc3ccc(C(=O)NCc4ccccc4)cc32)n1)c1ccccc1
InChIInChI=1S/C27H24N6O/c1-19(21-10-6-3-7-11-21)31-27-28-15-14-25(32-27)33-18-30-23-13-12-22(16-24(23)33)26(34)29-17-20-8-4-2-5-9-20/h2-16,18-19H,17H2,1H3,(H,29,34)(H,28,31,32)/t19-/m0/s1
InChIKeyWHIKBMWPXSMNND-IBGZPJMESA-N
MW448.53 g/mol
LogP4.92
Rot. Bonds7

About N-benzyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazole-5-carboxamide

N-benzyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazole-5-carboxamide (PubChem CID 59924918) has the molecular formula C27H24N6O and a molecular weight of 448.53 g/mol. Its IUPAC name is N-benzyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazole-5-carboxamide
PubChem CID59924918
Molecular FormulaC27H24N6O
Molecular Weight448.53 g/mol
Exact Mass448.20
IUPAC NameN-benzyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazole-5-carboxamide
SMILESC[C@H](Nc1nccc(-n2cnc3ccc(C(=O)NCc4ccccc4)cc32)n1)c1ccccc1
InChIInChI=1S/C27H24N6O/c1-19(21-10-6-3-7-11-21)31-27-28-15-14-25(32-27)33-18-30-23-13-12-22(16-24(23)33)26(34)29-17-20-8-4-2-5-9-20/h2-16,18-19H,17H2,1H3,(H,29,34)(H,28,31,32)/t19-/m0/s1
InChIKeyWHIKBMWPXSMNND-IBGZPJMESA-N
XLogP4.92
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N,N'-diamino-3-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazole-5-carboximidamide
CID 142035815
3-[2-(1-phenylethylamino)pyrimidin-4-yl]-N-pyrimidin-2-ylbenzimidazol-5-amine
CID 18375612
N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]naphthalene-1-carboxamide
CID 59924831
3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N,N-bis(prop-2-enyl)benzimidazol-5-amine
CID 59924740
4-[3-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]benzonitrile
CID 18375990
N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]thiophene-2-carboxamide
CID 18342827
1-[4-(dimethylamino)phenyl]-4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]butan-1-one
CID 142035665
2,2-dimethyl-N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]propanamide
CID 59924879
N-dimethoxyphosphoryl-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-amine
CID 59924948
4-[6-(2,4-dichlorophenyl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 18342869
N-(3-imidazol-1-ylpropyl)-3-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazole-5-carboxamide
CID 10479664
N-[4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]pyrimidin-2-yl]acetamide
CID 18342777

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazole-5-carboxamide?
The IUPAC name of N-benzyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazole-5-carboxamide (CID 59924918) is N-benzyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazole-5-carboxamide.
What is the SMILES notation for N-benzyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazole-5-carboxamide?
The canonical SMILES for N-benzyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazole-5-carboxamide is C[C@H](Nc1nccc(-n2cnc3ccc(C(=O)NCc4ccccc4)cc32)n1)c1ccccc1.
What is the InChIKey of N-benzyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazole-5-carboxamide?
The InChIKey is WHIKBMWPXSMNND-IBGZPJMESA-N. The full InChI is InChI=1S/C27H24N6O/c1-19(21-10-6-3-7-11-21)31-27-28-15-14-25(32-27)33-18-30-23-13-12-22(16-24(23)33)26(34)29-17-20-8-4-2-5-9-20/h2-16,18-19H,17H2,1H3,(H,29,34)(H,28,31,32)/t19-/m0/s1.
What are the key properties of N-benzyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazole-5-carboxamide?
N-benzyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazole-5-carboxamide has a molecular weight of 448.53 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazole-5-carboxamide is sourced from PubChem (CID 59924918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).