6-[(6-fluoro-4-oxochromen-3-yl)methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C21H16FN5O3 — CID 135862223

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

6-[(6-fluoro-4-oxochromen-3-yl)methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135862223) has the molecular formula C21H16FN5O3 and a molecular weight of 405.39 g/mol. Its IUPAC name is 6-[(6-fluoro-4-oxochromen-3-yl)methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(6-fluoro-4-oxochromen-3-yl)methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135862223
• Molecular Formula: C21H16FN5O3
• Molecular Weight: 405.39 g/mol
• Exact Mass: 405.12
• IUPAC Name: 6-[(6-fluoro-4-oxochromen-3-yl)methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: O=c1[nH]c(-c2cncnc2)nc2c1CN(Cc1coc3ccc(F)cc3c1=O)CC2
• InChI: InChI=1S/C21H16FN5O3/c22-14-1-2-18-15(5-14)19(28)13(10-30-18)8-27-4-3-17-16(9-27)21(29)26-20(25-17)12-6-23-11-24-7-12/h1-2,5-7,10-11H,3-4,8-9H2,(H,25,26,29)
• InChIKey: OCEGSVXWRYTSLY-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 104.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.39
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-[(6-fluoro-4-oxochromen-3-yl)methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135862223) is 6-[(6-fluoro-4-oxochromen-3-yl)methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

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

The canonical SMILES for 6-[(6-fluoro-4-oxochromen-3-yl)methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(-c2cncnc2)nc2c1CN(Cc1coc3ccc(F)cc3c1=O)CC2.

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

The InChIKey is OCEGSVXWRYTSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O3/c22-14-1-2-18-15(5-14)19(28)13(10-30-18)8-27-4-3-17-16(9-27)21(29)26-20(25-17)12-6-23-11-24-7-12/h1-2,5-7,10-11H,3-4,8-9H2,(H,25,26,29).

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

6-[(6-fluoro-4-oxochromen-3-yl)methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 405.39 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(6-fluoro-4-oxochromen-3-yl)methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135862223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).