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

C21H15Cl2N5O3 — CID 135861783

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

6-[(6,8-dichloro-4-oxochromen-3-yl)methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135861783) has the molecular formula C21H15Cl2N5O3 and a molecular weight of 456.29 g/mol. Its IUPAC name is 6-[(6,8-dichloro-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-[(6,8-dichloro-4-oxochromen-3-yl)methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135861783
• Molecular Formula: C21H15Cl2N5O3
• Molecular Weight: 456.29 g/mol
• Exact Mass: 455.06
• IUPAC Name: 6-[(6,8-dichloro-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(Cc1coc3c(Cl)cc(Cl)cc3c1=O)CC2
• InChI: InChI=1S/C21H15Cl2N5O3/c22-13-3-14-18(29)12(9-31-19(14)16(23)4-13)7-28-2-1-17-15(8-28)21(30)27-20(26-17)11-5-24-10-25-6-11/h3-6,9-10H,1-2,7-8H2,(H,26,27,30)
• InChIKey: RTMCNZFFXMQRBW-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 104.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.29
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[(6,8-dichloro-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-[(6,8-dichloro-4-oxochromen-3-yl)methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135861783) is 6-[(6,8-dichloro-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-[(6,8-dichloro-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-[(6,8-dichloro-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(Cc1coc3c(Cl)cc(Cl)cc3c1=O)CC2.

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

The InChIKey is RTMCNZFFXMQRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N5O3/c22-13-3-14-18(29)12(9-31-19(14)16(23)4-13)7-28-2-1-17-15(8-28)21(30)27-20(26-17)11-5-24-10-25-6-11/h3-6,9-10H,1-2,7-8H2,(H,26,27,30).

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

6-[(6,8-dichloro-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 456.29 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(6,8-dichloro-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 135861783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).