1-[4-[[(2S)-2-hydroxybutyl]amino]-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone

C18H23N5O2 — CID 95551557

About 1-[4-[[(2S)-2-hydroxybutyl]amino]-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone

1-[4-[[(2S)-2-hydroxybutyl]amino]-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone (PubChem CID 95551557) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 1-[4-[[(2S)-2-hydroxybutyl]amino]-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[[(2S)-2-hydroxybutyl]amino]-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• PubChem CID: 95551557
• Molecular Formula: C18H23N5O2
• Molecular Weight: 341.42 g/mol
• Exact Mass: 341.19
• IUPAC Name: 1-[4-[[(2S)-2-hydroxybutyl]amino]-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• SMILES: CC[C@H](O)CNc1nc(-c2ccncc2)nc2c1CCN(C(C)=O)C2
• InChI: InChI=1S/C18H23N5O2/c1-3-14(25)10-20-18-15-6-9-23(12(2)24)11-16(15)21-17(22-18)13-4-7-19-8-5-13/h4-5,7-8,14,25H,3,6,9-11H2,1-2H3,(H,20,21,22)/t14-/m0/s1
• InChIKey: FAVSSSIAKJAKFC-AWEZNQCLSA-N
• XLogP: 1.63
• TPSA: 91.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	341.42
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[4-[[(2S)-2-hydroxybutyl]amino]-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone (CID 95551557) is 1-[4-[[(2S)-2-hydroxybutyl]amino]-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone.

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

The canonical SMILES for 1-[4-[[(2S)-2-hydroxybutyl]amino]-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone is CC[C@H](O)CNc1nc(-c2ccncc2)nc2c1CCN(C(C)=O)C2.

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

The InChIKey is FAVSSSIAKJAKFC-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-3-14(25)10-20-18-15-6-9-23(12(2)24)11-16(15)21-17(22-18)13-4-7-19-8-5-13/h4-5,7-8,14,25H,3,6,9-11H2,1-2H3,(H,20,21,22)/t14-/m0/s1.

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

1-[4-[[(2S)-2-hydroxybutyl]amino]-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone has a molecular weight of 341.42 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[(2S)-2-hydroxybutyl]amino]-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone is sourced from PubChem (CID 95551557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).