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

C15H13F3N4O4 — CID 135864785

IUPAC7-[(2-hydroxy-5-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(C(F)(F)F)nc2c1CCN(Cc1cc([N+](=O)[O-])ccc1O)C2
InChIInChI=1S/C15H13F3N4O4/c16-15(17,18)14-19-11-7-21(4-3-10(11)13(24)20-14)6-8-5-9(22(25)26)1-2-12(8)23/h1-2,5,23H,3-4,6-7H2,(H,19,20,24)
InChIKeyVHNCZEPDEFCPST-UHFFFAOYSA-N
MW370.29 g/mol
LogP1.96
Rot. Bonds3

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

7-[(2-hydroxy-5-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135864785) has the molecular formula C15H13F3N4O4 and a molecular weight of 370.29 g/mol. Its IUPAC name is 7-[(2-hydroxy-5-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(2-hydroxy-5-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135864785
Molecular FormulaC15H13F3N4O4
Molecular Weight370.29 g/mol
Exact Mass370.09
IUPAC Name7-[(2-hydroxy-5-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(C(F)(F)F)nc2c1CCN(Cc1cc([N+](=O)[O-])ccc1O)C2
InChIInChI=1S/C15H13F3N4O4/c16-15(17,18)14-19-11-7-21(4-3-10(11)13(24)20-14)6-8-5-9(22(25)26)1-2-12(8)23/h1-2,5,23H,3-4,6-7H2,(H,19,20,24)
InChIKeyVHNCZEPDEFCPST-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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Related Compounds

3,3,3-Trifluoro-1-[4-[(2-hydroxy-5-nitrophenyl)methyl]piperazin-1-yl]propan-1-one
CID 53585344
7-[(2-Hydroxy-3-nitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864699
7-[(2-Hydroxy-3-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864706
7-[(2-Hydroxy-5-nitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864778
7-[(2-Methoxy-5-nitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864818
7-[(2-Methoxy-5-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864825
7-[(2-Hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865986
6-[(2-Hydroxy-3-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917990
6-[(2-Hydroxy-3-nitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918002
6-[(2-Hydroxy-5-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918070
6-[(2-Hydroxy-5-nitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918082
6-[(2-Methoxy-5-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918110

Frequently Asked Questions

What is the IUPAC name of 7-[(2-hydroxy-5-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(2-hydroxy-5-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135864785) is 7-[(2-hydroxy-5-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(2-hydroxy-5-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(2-hydroxy-5-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(C(F)(F)F)nc2c1CCN(Cc1cc([N+](=O)[O-])ccc1O)C2.
What is the InChIKey of 7-[(2-hydroxy-5-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is VHNCZEPDEFCPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4O4/c16-15(17,18)14-19-11-7-21(4-3-10(11)13(24)20-14)6-8-5-9(22(25)26)1-2-12(8)23/h1-2,5,23H,3-4,6-7H2,(H,19,20,24).
What are the key properties of 7-[(2-hydroxy-5-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(2-hydroxy-5-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-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 7-[(2-hydroxy-5-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135864785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).