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

C15H13F3N4O4 — CID 135917990

IUPAC6-[(2-hydroxy-3-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(C(F)(F)F)nc2c1CN(Cc1cccc([N+](=O)[O-])c1O)CC2
InChIInChI=1S/C15H13F3N4O4/c16-15(17,18)14-19-10-4-5-21(7-9(10)13(24)20-14)6-8-2-1-3-11(12(8)23)22(25)26/h1-3,23H,4-7H2,(H,19,20,24)
InChIKeyLLQTUGCTTFDWDH-UHFFFAOYSA-N
MW370.29 g/mol
LogP1.96
Rot. Bonds3

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

6-[(2-hydroxy-3-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135917990) has the molecular formula C15H13F3N4O4 and a molecular weight of 370.29 g/mol. Its IUPAC name is 6-[(2-hydroxy-3-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(2-hydroxy-3-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135917990
Molecular FormulaC15H13F3N4O4
Molecular Weight370.29 g/mol
Exact Mass370.09
IUPAC Name6-[(2-hydroxy-3-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(C(F)(F)F)nc2c1CN(Cc1cccc([N+](=O)[O-])c1O)CC2
InChIInChI=1S/C15H13F3N4O4/c16-15(17,18)14-19-10-4-5-21(7-9(10)13(24)20-14)6-8-2-1-3-11(12(8)23)22(25)26/h1-3,23H,4-7H2,(H,19,20,24)
InChIKeyLLQTUGCTTFDWDH-UHFFFAOYSA-N
XLogP1.96
TPSA112.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.29
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-hydroxy-3-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(2-hydroxy-3-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135917990) is 6-[(2-hydroxy-3-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(2-hydroxy-3-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(2-hydroxy-3-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(C(F)(F)F)nc2c1CN(Cc1cccc([N+](=O)[O-])c1O)CC2.
What is the InChIKey of 6-[(2-hydroxy-3-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is LLQTUGCTTFDWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4O4/c16-15(17,18)14-19-10-4-5-21(7-9(10)13(24)20-14)6-8-2-1-3-11(12(8)23)22(25)26/h1-3,23H,4-7H2,(H,19,20,24).
What are the key properties of 6-[(2-hydroxy-3-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(2-hydroxy-3-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 370.29 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-hydroxy-3-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135917990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).