N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]formamide

C20H18N6O — CID 142035754

IUPACN-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]formamide
SMILESC[C@H](Nc1nccc(-n2cnc3cc(NC=O)ccc32)n1)c1ccccc1
InChIInChI=1S/C20H18N6O/c1-14(15-5-3-2-4-6-15)24-20-21-10-9-19(25-20)26-12-22-17-11-16(23-13-27)7-8-18(17)26/h2-14H,1H3,(H,23,27)(H,21,24,25)/t14-/m0/s1
InChIKeyLBTPUHWNKYIIRT-AWEZNQCLSA-N
MW358.41 g/mol
LogP3.56
Rot. Bonds6

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

N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]formamide (PubChem CID 142035754) has the molecular formula C20H18N6O and a molecular weight of 358.41 g/mol. Its IUPAC name is N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]formamide.

Molecular Properties

Compound NameN-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]formamide
PubChem CID142035754
Molecular FormulaC20H18N6O
Molecular Weight358.41 g/mol
Exact Mass358.15
IUPAC NameN-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]formamide
SMILESC[C@H](Nc1nccc(-n2cnc3cc(NC=O)ccc32)n1)c1ccccc1
InChIInChI=1S/C20H18N6O/c1-14(15-5-3-2-4-6-15)24-20-21-10-9-19(25-20)26-12-22-17-11-16(23-13-27)7-8-18(17)26/h2-14H,1H3,(H,23,27)(H,21,24,25)/t14-/m0/s1
InChIKeyLBTPUHWNKYIIRT-AWEZNQCLSA-N
XLogP3.56
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-methylpropan-1-amine;N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]formamide
CID 142035808
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
(E)-3-phenyl-N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]prop-2-enamide
CID 59924894
4-(5-methoxybenzimidazol-1-yl)-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 59924945
4-(5-nitrobenzimidazol-1-yl)-N-(1-phenylethyl)pyrimidin-2-amine
CID 18375448
N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]thiophene-2-carboxamide
CID 18342827
N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]naphthalene-1-carboxamide
CID 59924831
N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]cyclohexanecarboxamide
CID 18342799
N-(1-phenylethyl)-4-[5-(6-phenylpyridazin-3-yl)benzimidazol-1-yl]pyrimidin-2-amine
CID 18375700
N-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]-1H-indole-2-carboxamide
CID 18375836
3-[2-(1-phenylethylamino)pyrimidin-4-yl]-N-pyrimidin-2-ylbenzimidazol-5-amine
CID 18375612

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]formamide?
The IUPAC name of N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]formamide (CID 142035754) is N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]formamide.
What is the SMILES notation for N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]formamide?
The canonical SMILES for N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]formamide is C[C@H](Nc1nccc(-n2cnc3cc(NC=O)ccc32)n1)c1ccccc1.
What is the InChIKey of N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]formamide?
The InChIKey is LBTPUHWNKYIIRT-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H18N6O/c1-14(15-5-3-2-4-6-15)24-20-21-10-9-19(25-20)26-12-22-17-11-16(23-13-27)7-8-18(17)26/h2-14H,1H3,(H,23,27)(H,21,24,25)/t14-/m0/s1.
What are the key properties of N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]formamide?
N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]formamide has a molecular weight of 358.41 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]formamide is sourced from PubChem (CID 142035754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).