2-[methyl-[1-[1-[(4-methylsulfinylphenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]amino]-1H-pyrimidin-6-one

C25H28N6O2S — CID 3065677

IUPAC2-[methyl-[1-[1-[(4-methylsulfinylphenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]amino]-1H-pyrimidin-6-one
SMILESCN(c1nccc(=O)[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(S(C)=O)cc2)CC1
InChIInChI=1S/C25H28N6O2S/c1-29(24-26-14-11-23(32)28-24)19-12-15-30(16-13-19)25-27-21-5-3-4-6-22(21)31(25)17-18-7-9-20(10-8-18)34(2)33/h3-11,14,19H,12-13,15-17H2,1-2H3,(H,26,28,32)
InChIKeyCYOLKNRNADXOSM-UHFFFAOYSA-N
MW476.61 g/mol
LogP3.01
Rot. Bonds6

About 2-[methyl-[1-[1-[(4-methylsulfinylphenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]amino]-1H-pyrimidin-6-one

2-[methyl-[1-[1-[(4-methylsulfinylphenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]amino]-1H-pyrimidin-6-one (PubChem CID 3065677) has the molecular formula C25H28N6O2S and a molecular weight of 476.61 g/mol. Its IUPAC name is 2-[methyl-[1-[1-[(4-methylsulfinylphenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[methyl-[1-[1-[(4-methylsulfinylphenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]amino]-1H-pyrimidin-6-one
PubChem CID3065677
Molecular FormulaC25H28N6O2S
Molecular Weight476.61 g/mol
Exact Mass476.20
IUPAC Name2-[methyl-[1-[1-[(4-methylsulfinylphenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]amino]-1H-pyrimidin-6-one
SMILESCN(c1nccc(=O)[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(S(C)=O)cc2)CC1
InChIInChI=1S/C25H28N6O2S/c1-29(24-26-14-11-23(32)28-24)19-12-15-30(16-13-19)25-27-21-5-3-4-6-22(21)31(25)17-18-7-9-20(10-8-18)34(2)33/h3-11,14,19H,12-13,15-17H2,1-2H3,(H,26,28,32)
InChIKeyCYOLKNRNADXOSM-UHFFFAOYSA-N
XLogP3.01
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[1-[1-[(4-methylsulfinylphenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]amino]-1H-pyrimidin-6-one?
The IUPAC name of 2-[methyl-[1-[1-[(4-methylsulfinylphenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]amino]-1H-pyrimidin-6-one (CID 3065677) is 2-[methyl-[1-[1-[(4-methylsulfinylphenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[methyl-[1-[1-[(4-methylsulfinylphenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]amino]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[methyl-[1-[1-[(4-methylsulfinylphenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]amino]-1H-pyrimidin-6-one is CN(c1nccc(=O)[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(S(C)=O)cc2)CC1.
What is the InChIKey of 2-[methyl-[1-[1-[(4-methylsulfinylphenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]amino]-1H-pyrimidin-6-one?
The InChIKey is CYOLKNRNADXOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2S/c1-29(24-26-14-11-23(32)28-24)19-12-15-30(16-13-19)25-27-21-5-3-4-6-22(21)31(25)17-18-7-9-20(10-8-18)34(2)33/h3-11,14,19H,12-13,15-17H2,1-2H3,(H,26,28,32).
What are the key properties of 2-[methyl-[1-[1-[(4-methylsulfinylphenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]amino]-1H-pyrimidin-6-one?
2-[methyl-[1-[1-[(4-methylsulfinylphenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]amino]-1H-pyrimidin-6-one has a molecular weight of 476.61 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[1-[1-[(4-methylsulfinylphenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 3065677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).