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

C21H28N6O — CID 92589353

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

1-[2-[(3S)-1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone (PubChem CID 92589353) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is 1-[2-[(3S)-1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[(3S)-1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
• PubChem CID: 92589353
• Molecular Formula: C21H28N6O
• Molecular Weight: 380.50 g/mol
• Exact Mass: 380.23
• IUPAC Name: 1-[2-[(3S)-1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
• SMILES: CCc1ncc(CN2CCC[C@H](c3ncc4c(n3)CCN(C(C)=O)C4)C2)cn1
• InChI: InChI=1S/C21H28N6O/c1-3-20-22-9-16(10-23-20)12-26-7-4-5-17(13-26)21-24-11-18-14-27(15(2)28)8-6-19(18)25-21/h9-11,17H,3-8,12-14H2,1-2H3/t17-/m0/s1
• InChIKey: ULTUXOPYBKKCCW-KRWDZBQOSA-N
• XLogP: 2.11
• TPSA: 75.11 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.50
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[2-[(3S)-1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone (CID 92589353) is 1-[2-[(3S)-1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone.

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

The canonical SMILES for 1-[2-[(3S)-1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone is CCc1ncc(CN2CCC[C@H](c3ncc4c(n3)CCN(C(C)=O)C4)C2)cn1.

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

The InChIKey is ULTUXOPYBKKCCW-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H28N6O/c1-3-20-22-9-16(10-23-20)12-26-7-4-5-17(13-26)21-24-11-18-14-27(15(2)28)8-6-19(18)25-21/h9-11,17H,3-8,12-14H2,1-2H3/t17-/m0/s1.

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

1-[2-[(3S)-1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone has a molecular weight of 380.50 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3S)-1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 92589353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).