6-[(2,4-dinitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C21H16F3N5O5 — CID 135917082

About 6-[(2,4-dinitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(2,4-dinitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135917082) has the molecular formula C21H16F3N5O5 and a molecular weight of 475.38 g/mol. Its IUPAC name is 6-[(2,4-dinitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(2,4-dinitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135917082
• Molecular Formula: C21H16F3N5O5
• Molecular Weight: 475.38 g/mol
• Exact Mass: 475.11
• IUPAC Name: 6-[(2,4-dinitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CN(Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CC2
• InChI: InChI=1S/C21H16F3N5O5/c22-21(23,24)14-4-1-12(2-5-14)19-25-17-7-8-27(11-16(17)20(30)26-19)10-13-3-6-15(28(31)32)9-18(13)29(33)34/h1-6,9H,7-8,10-11H2,(H,25,26,30)
• InChIKey: IIHSRKUYXJOJFQ-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 135.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.38
LogP ≤ 5	3.83
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 6-[(2,4-dinitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 6-[(2,4-dinitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135917082) is 6-[(2,4-dinitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

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

The canonical SMILES for 6-[(2,4-dinitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CN(Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CC2.

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

The InChIKey is IIHSRKUYXJOJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O5/c22-21(23,24)14-4-1-12(2-5-14)19-25-17-7-8-27(11-16(17)20(30)26-19)10-13-3-6-15(28(31)32)9-18(13)29(33)34/h1-6,9H,7-8,10-11H2,(H,25,26,30).

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

6-[(2,4-dinitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 475.38 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2,4-dinitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135917082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).