1-[5-[(2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]thiophen-2-yl]ethanone

C18H17N5OS — CID 24910978

About 1-[5-[(2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]thiophen-2-yl]ethanone

1-[5-[(2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]thiophen-2-yl]ethanone (PubChem CID 24910978) has the molecular formula C18H17N5OS and a molecular weight of 351.44 g/mol. Its IUPAC name is 1-[5-[(2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]thiophen-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[(2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]thiophen-2-yl]ethanone
• PubChem CID: 24910978
• Molecular Formula: C18H17N5OS
• Molecular Weight: 351.44 g/mol
• Exact Mass: 351.12
• IUPAC Name: 1-[5-[(2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]thiophen-2-yl]ethanone
• SMILES: CC(=O)c1ccc(CN2CCc3nc(-c4cncnc4)ncc3C2)s1
• InChI: InChI=1S/C18H17N5OS/c1-12(24)17-3-2-15(25-17)10-23-5-4-16-14(9-23)8-21-18(22-16)13-6-19-11-20-7-13/h2-3,6-8,11H,4-5,9-10H2,1H3
• InChIKey: XWQIZIOQIUIXHA-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 71.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.44
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]thiophen-2-yl]ethanone?

The IUPAC name of 1-[5-[(2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]thiophen-2-yl]ethanone (CID 24910978) is 1-[5-[(2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]thiophen-2-yl]ethanone.

What is the SMILES notation for 1-[5-[(2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]thiophen-2-yl]ethanone?

The canonical SMILES for 1-[5-[(2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]thiophen-2-yl]ethanone is CC(=O)c1ccc(CN2CCc3nc(-c4cncnc4)ncc3C2)s1.

What is the InChIKey of 1-[5-[(2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]thiophen-2-yl]ethanone?

The InChIKey is XWQIZIOQIUIXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5OS/c1-12(24)17-3-2-15(25-17)10-23-5-4-16-14(9-23)8-21-18(22-16)13-6-19-11-20-7-13/h2-3,6-8,11H,4-5,9-10H2,1H3.

What are the key properties of 1-[5-[(2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]thiophen-2-yl]ethanone?

1-[5-[(2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]thiophen-2-yl]ethanone has a molecular weight of 351.44 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 24910978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).