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

C21H17F3N4O4 — CID 135864778

IUPAC7-[(2-hydroxy-5-nitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CCN(Cc1cc([N+](=O)[O-])ccc1O)C2
InChIInChI=1S/C21H17F3N4O4/c22-21(23,24)14-3-1-12(2-4-14)19-25-17-11-27(8-7-16(17)20(30)26-19)10-13-9-15(28(31)32)5-6-18(13)29/h1-6,9,29H,7-8,10-11H2,(H,25,26,30)
InChIKeyCDUGYIVPOAUFMS-UHFFFAOYSA-N
MW446.39 g/mol
LogP3.63
Rot. Bonds4

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

7-[(2-hydroxy-5-nitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135864778) has the molecular formula C21H17F3N4O4 and a molecular weight of 446.39 g/mol. Its IUPAC name is 7-[(2-hydroxy-5-nitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(2-hydroxy-5-nitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135864778
Molecular FormulaC21H17F3N4O4
Molecular Weight446.39 g/mol
Exact Mass446.12
IUPAC Name7-[(2-hydroxy-5-nitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CCN(Cc1cc([N+](=O)[O-])ccc1O)C2
InChIInChI=1S/C21H17F3N4O4/c22-21(23,24)14-3-1-12(2-4-14)19-25-17-11-27(8-7-16(17)20(30)26-19)10-13-9-15(28(31)32)5-6-18(13)29/h1-6,9,29H,7-8,10-11H2,(H,25,26,30)
InChIKeyCDUGYIVPOAUFMS-UHFFFAOYSA-N
XLogP3.63
TPSA112.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.39
LogP ≤ 53.63
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-benzyl-2-(4-hydroxy-3-nitrostyryl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one
CID 137834642
7-benzyl-2-[2-(4-hydroxy-3-nitrophenyl)ethenyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-ol
CID 136269802
5-Ethyl-2-(3-fluoro-2-hydroxyphenyl)-3-[2-(3-fluorophenyl)ethyl]-6-(3-nitrophenyl)pyrimidin-4-one
CID 136054375
2-(3-Fluoro-2-hydroxyphenyl)-3-[2-(3-fluorophenyl)ethyl]-6-(3-nitrophenyl)pyrimidin-4-one
CID 142695969
5-Ethyl-2-(3-fluoro-2-hydroxyphenyl)-3-[2-(3-fluorophenyl)ethyl]-6-(3-nitrosophenyl)pyrimidin-4-one
CID 143475051
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-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864785
7-[(2-Methoxy-4-nitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864798
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
2-(4-Aminophenyl)-7-[(3-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865735

Frequently Asked Questions

What is the IUPAC name of 7-[(2-hydroxy-5-nitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(2-hydroxy-5-nitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135864778) is 7-[(2-hydroxy-5-nitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(2-hydroxy-5-nitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(2-hydroxy-5-nitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CCN(Cc1cc([N+](=O)[O-])ccc1O)C2.
What is the InChIKey of 7-[(2-hydroxy-5-nitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is CDUGYIVPOAUFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O4/c22-21(23,24)14-3-1-12(2-4-14)19-25-17-11-27(8-7-16(17)20(30)26-19)10-13-9-15(28(31)32)5-6-18(13)29/h1-6,9,29H,7-8,10-11H2,(H,25,26,30).
What are the key properties of 7-[(2-hydroxy-5-nitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(2-hydroxy-5-nitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 446.39 g/mol, XLogP of 3.63, 4 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-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135864778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).