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

C25H28N6OS — CID 3065676

IUPAC2-[methyl-[1-[1-[(4-methylsulfanylphenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]amino]-1H-pyrimidin-6-one
SMILESCSc1ccc(Cn2c(N3CCC(N(C)c4nccc(=O)[nH]4)CC3)nc3ccccc32)cc1
InChIInChI=1S/C25H28N6OS/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(33-2)10-8-18/h3-11,14,19H,12-13,15-17H2,1-2H3,(H,26,28,32)
InChIKeyHADCKKAREULUQG-UHFFFAOYSA-N
MW460.61 g/mol
LogP3.99
Rot. Bonds6

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

2-[methyl-[1-[1-[(4-methylsulfanylphenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]amino]-1H-pyrimidin-6-one (PubChem CID 3065676) has the molecular formula C25H28N6OS and a molecular weight of 460.61 g/mol. Its IUPAC name is 2-[methyl-[1-[1-[(4-methylsulfanylphenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[methyl-[1-[1-[(4-methylsulfanylphenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]amino]-1H-pyrimidin-6-one
PubChem CID3065676
Molecular FormulaC25H28N6OS
Molecular Weight460.61 g/mol
Exact Mass460.20
IUPAC Name2-[methyl-[1-[1-[(4-methylsulfanylphenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]amino]-1H-pyrimidin-6-one
SMILESCSc1ccc(Cn2c(N3CCC(N(C)c4nccc(=O)[nH]4)CC3)nc3ccccc32)cc1
InChIInChI=1S/C25H28N6OS/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(33-2)10-8-18/h3-11,14,19H,12-13,15-17H2,1-2H3,(H,26,28,32)
InChIKeyHADCKKAREULUQG-UHFFFAOYSA-N
XLogP3.99
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.61
LogP ≤ 53.99
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-methylsulfanylphenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]amino]-1H-pyrimidin-6-one?
The IUPAC name of 2-[methyl-[1-[1-[(4-methylsulfanylphenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]amino]-1H-pyrimidin-6-one (CID 3065676) is 2-[methyl-[1-[1-[(4-methylsulfanylphenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[methyl-[1-[1-[(4-methylsulfanylphenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]amino]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[methyl-[1-[1-[(4-methylsulfanylphenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]amino]-1H-pyrimidin-6-one is CSc1ccc(Cn2c(N3CCC(N(C)c4nccc(=O)[nH]4)CC3)nc3ccccc32)cc1.
What is the InChIKey of 2-[methyl-[1-[1-[(4-methylsulfanylphenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]amino]-1H-pyrimidin-6-one?
The InChIKey is HADCKKAREULUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6OS/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(33-2)10-8-18/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-methylsulfanylphenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]amino]-1H-pyrimidin-6-one?
2-[methyl-[1-[1-[(4-methylsulfanylphenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]amino]-1H-pyrimidin-6-one has a molecular weight of 460.61 g/mol, XLogP of 3.99, 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-methylsulfanylphenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 3065676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).