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

C20H18N4O5 — CID 135942154

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

2-cyclopropyl-6-[(6-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135942154) has the molecular formula C20H18N4O5 and a molecular weight of 394.39 g/mol. Its IUPAC name is 2-cyclopropyl-6-[(6-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-cyclopropyl-6-[(6-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135942154
• Molecular Formula: C20H18N4O5
• Molecular Weight: 394.39 g/mol
• Exact Mass: 394.13
• IUPAC Name: 2-cyclopropyl-6-[(6-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: O=c1[nH]c(C2CC2)nc2c1CN(Cc1coc3ccc([N+](=O)[O-])cc3c1=O)CC2
• InChI: InChI=1S/C20H18N4O5/c25-18-12(10-29-17-4-3-13(24(27)28)7-14(17)18)8-23-6-5-16-15(9-23)20(26)22-19(21-16)11-1-2-11/h3-4,7,10-11H,1-2,5-6,8-9H2,(H,21,22,26)
• InChIKey: IISVVZRGOOTEPQ-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 122.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.39
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-cyclopropyl-6-[(6-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135942154) is 2-cyclopropyl-6-[(6-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

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

The canonical SMILES for 2-cyclopropyl-6-[(6-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(C2CC2)nc2c1CN(Cc1coc3ccc([N+](=O)[O-])cc3c1=O)CC2.

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

The InChIKey is IISVVZRGOOTEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O5/c25-18-12(10-29-17-4-3-13(24(27)28)7-14(17)18)8-23-6-5-16-15(9-23)20(26)22-19(21-16)11-1-2-11/h3-4,7,10-11H,1-2,5-6,8-9H2,(H,21,22,26).

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

2-cyclopropyl-6-[(6-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 394.39 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-6-[(6-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135942154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).