6-[(1-ethylbenzimidazol-2-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C18H21N5O3S — CID 135942731

About 6-[(1-ethylbenzimidazol-2-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(1-ethylbenzimidazol-2-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135942731) has the molecular formula C18H21N5O3S and a molecular weight of 387.47 g/mol. Its IUPAC name is 6-[(1-ethylbenzimidazol-2-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(1-ethylbenzimidazol-2-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135942731
• Molecular Formula: C18H21N5O3S
• Molecular Weight: 387.47 g/mol
• Exact Mass: 387.14
• IUPAC Name: 6-[(1-ethylbenzimidazol-2-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: CCn1c(CN2CCc3nc(S(C)(=O)=O)[nH]c(=O)c3C2)nc2ccccc21
• InChI: InChI=1S/C18H21N5O3S/c1-3-23-15-7-5-4-6-14(15)19-16(23)11-22-9-8-13-12(10-22)17(24)21-18(20-13)27(2,25)26/h4-7H,3,8-11H2,1-2H3,(H,20,21,24)
• InChIKey: JTVRFALCGJHOGW-UHFFFAOYSA-N
• XLogP: 1.10
• TPSA: 100.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.47
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[(1-ethylbenzimidazol-2-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 6-[(1-ethylbenzimidazol-2-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135942731) is 6-[(1-ethylbenzimidazol-2-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 6-[(1-ethylbenzimidazol-2-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 6-[(1-ethylbenzimidazol-2-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CCn1c(CN2CCc3nc(S(C)(=O)=O)[nH]c(=O)c3C2)nc2ccccc21.

What is the InChIKey of 6-[(1-ethylbenzimidazol-2-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The InChIKey is JTVRFALCGJHOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3S/c1-3-23-15-7-5-4-6-14(15)19-16(23)11-22-9-8-13-12(10-22)17(24)21-18(20-13)27(2,25)26/h4-7H,3,8-11H2,1-2H3,(H,20,21,24).

What are the key properties of 6-[(1-ethylbenzimidazol-2-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

6-[(1-ethylbenzimidazol-2-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 387.47 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1-ethylbenzimidazol-2-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135942731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).