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

C16H15F3N4O4 — CID 135864805

IUPAC7-[(2-methoxy-4-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1cc([N+](=O)[O-])ccc1CN1CCc2c(nc(C(F)(F)F)[nH]c2=O)C1
InChIInChI=1S/C16H15F3N4O4/c1-27-13-6-10(23(25)26)3-2-9(13)7-22-5-4-11-12(8-22)20-15(16(17,18)19)21-14(11)24/h2-3,6H,4-5,7-8H2,1H3,(H,20,21,24)
InChIKeyZFGDHPJOKJVQDP-UHFFFAOYSA-N
MW384.31 g/mol
LogP2.26
Rot. Bonds4

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

7-[(2-methoxy-4-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135864805) has the molecular formula C16H15F3N4O4 and a molecular weight of 384.31 g/mol. Its IUPAC name is 7-[(2-methoxy-4-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(2-methoxy-4-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135864805
Molecular FormulaC16H15F3N4O4
Molecular Weight384.31 g/mol
Exact Mass384.10
IUPAC Name7-[(2-methoxy-4-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1cc([N+](=O)[O-])ccc1CN1CCc2c(nc(C(F)(F)F)[nH]c2=O)C1
InChIInChI=1S/C16H15F3N4O4/c1-27-13-6-10(23(25)26)3-2-9(13)7-22-5-4-11-12(8-22)20-15(16(17,18)19)21-14(11)24/h2-3,6H,4-5,7-8H2,1H3,(H,20,21,24)
InChIKeyZFGDHPJOKJVQDP-UHFFFAOYSA-N
XLogP2.26
TPSA101.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.31
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-Methoxy-4-nitrophenyl)methyl]-5-(trifluoromethyl)pyridin-2-one
CID 121587096
2-(4-Aminophenyl)-7-[[2-(difluoromethoxy)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864378
2-(4-Aminophenyl)-7-[(2-fluoro-6-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864618
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-[[2-(trifluoromethoxy)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864897
6-[(2-Methoxy-4-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918090
6-[(2-Methoxy-4-nitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918102
6-[(2-Methoxy-5-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918110
6-[(2-Methoxy-5-nitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918122
6-[[4-(Diethylamino)-2-methoxyphenyl]methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135719711

Frequently Asked Questions

What is the IUPAC name of 7-[(2-methoxy-4-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(2-methoxy-4-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135864805) is 7-[(2-methoxy-4-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(2-methoxy-4-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(2-methoxy-4-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is COc1cc([N+](=O)[O-])ccc1CN1CCc2c(nc(C(F)(F)F)[nH]c2=O)C1.
What is the InChIKey of 7-[(2-methoxy-4-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is ZFGDHPJOKJVQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O4/c1-27-13-6-10(23(25)26)3-2-9(13)7-22-5-4-11-12(8-22)20-15(16(17,18)19)21-14(11)24/h2-3,6H,4-5,7-8H2,1H3,(H,20,21,24).
What are the key properties of 7-[(2-methoxy-4-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(2-methoxy-4-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 384.31 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-methoxy-4-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135864805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).