4-[(1S)-1-(benzimidazol-1-yl)ethyl]-2-[(4-methoxyphenyl)methylamino]-1H-pyrimidin-6-one

C21H21N5O2 — CID 136891586

IUPAC4-[(1S)-1-(benzimidazol-1-yl)ethyl]-2-[(4-methoxyphenyl)methylamino]-1H-pyrimidin-6-one
SMILESCOc1ccc(CNc2nc([C@H](C)n3cnc4ccccc43)cc(=O)[nH]2)cc1
InChIInChI=1S/C21H21N5O2/c1-14(26-13-23-17-5-3-4-6-19(17)26)18-11-20(27)25-21(24-18)22-12-15-7-9-16(28-2)10-8-15/h3-11,13-14H,12H2,1-2H3,(H2,22,24,25,27)/t14-/m0/s1
InChIKeyCEBBTVASHOMIQF-AWEZNQCLSA-N
MW375.43 g/mol
LogP3.35
Rot. Bonds6

About 4-[(1S)-1-(benzimidazol-1-yl)ethyl]-2-[(4-methoxyphenyl)methylamino]-1H-pyrimidin-6-one

4-[(1S)-1-(benzimidazol-1-yl)ethyl]-2-[(4-methoxyphenyl)methylamino]-1H-pyrimidin-6-one (PubChem CID 136891586) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 4-[(1S)-1-(benzimidazol-1-yl)ethyl]-2-[(4-methoxyphenyl)methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(1S)-1-(benzimidazol-1-yl)ethyl]-2-[(4-methoxyphenyl)methylamino]-1H-pyrimidin-6-one
PubChem CID136891586
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name4-[(1S)-1-(benzimidazol-1-yl)ethyl]-2-[(4-methoxyphenyl)methylamino]-1H-pyrimidin-6-one
SMILESCOc1ccc(CNc2nc([C@H](C)n3cnc4ccccc43)cc(=O)[nH]2)cc1
InChIInChI=1S/C21H21N5O2/c1-14(26-13-23-17-5-3-4-6-19(17)26)18-11-20(27)25-21(24-18)22-12-15-7-9-16(28-2)10-8-15/h3-11,13-14H,12H2,1-2H3,(H2,22,24,25,27)/t14-/m0/s1
InChIKeyCEBBTVASHOMIQF-AWEZNQCLSA-N
XLogP3.35
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-(benzimidazol-1-yl)ethyl]-2-[(4-methoxyphenyl)methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 4-[(1S)-1-(benzimidazol-1-yl)ethyl]-2-[(4-methoxyphenyl)methylamino]-1H-pyrimidin-6-one (CID 136891586) is 4-[(1S)-1-(benzimidazol-1-yl)ethyl]-2-[(4-methoxyphenyl)methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(1S)-1-(benzimidazol-1-yl)ethyl]-2-[(4-methoxyphenyl)methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(1S)-1-(benzimidazol-1-yl)ethyl]-2-[(4-methoxyphenyl)methylamino]-1H-pyrimidin-6-one is COc1ccc(CNc2nc([C@H](C)n3cnc4ccccc43)cc(=O)[nH]2)cc1.
What is the InChIKey of 4-[(1S)-1-(benzimidazol-1-yl)ethyl]-2-[(4-methoxyphenyl)methylamino]-1H-pyrimidin-6-one?
The InChIKey is CEBBTVASHOMIQF-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-14(26-13-23-17-5-3-4-6-19(17)26)18-11-20(27)25-21(24-18)22-12-15-7-9-16(28-2)10-8-15/h3-11,13-14H,12H2,1-2H3,(H2,22,24,25,27)/t14-/m0/s1.
What are the key properties of 4-[(1S)-1-(benzimidazol-1-yl)ethyl]-2-[(4-methoxyphenyl)methylamino]-1H-pyrimidin-6-one?
4-[(1S)-1-(benzimidazol-1-yl)ethyl]-2-[(4-methoxyphenyl)methylamino]-1H-pyrimidin-6-one has a molecular weight of 375.43 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-(benzimidazol-1-yl)ethyl]-2-[(4-methoxyphenyl)methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136891586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).