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

C16H15F3N4O4 — CID 135864825

IUPAC7-[(2-methoxy-5-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1ccc([N+](=O)[O-])cc1CN1CCc2c(nc(C(F)(F)F)[nH]c2=O)C1
InChIInChI=1S/C16H15F3N4O4/c1-27-13-3-2-10(23(25)26)6-9(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)
InChIKeyPGGWCDFPVADXPL-UHFFFAOYSA-N
MW384.31 g/mol
LogP2.26
Rot. Bonds4

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

7-[(2-methoxy-5-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135864825) has the molecular formula C16H15F3N4O4 and a molecular weight of 384.31 g/mol. Its IUPAC name is 7-[(2-methoxy-5-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(2-methoxy-5-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135864825
Molecular FormulaC16H15F3N4O4
Molecular Weight384.31 g/mol
Exact Mass384.10
IUPAC Name7-[(2-methoxy-5-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1ccc([N+](=O)[O-])cc1CN1CCc2c(nc(C(F)(F)F)[nH]c2=O)C1
InChIInChI=1S/C16H15F3N4O4/c1-27-13-3-2-10(23(25)26)6-9(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)
InChIKeyPGGWCDFPVADXPL-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

2,2-bisfluoromethyl-6-nitro-4-(2-oxo-1-pyrrolidinyl)-2H-1,3-benzoxazine
CID 21831310
1-[2-(difluoromethyl)-6-nitro-2H-1,3-benzoxazin-4-yl]pyrrolidin-2-one
CID 70282692
1-[(2-Methoxy-5-nitrophenyl)methyl]-3-(trifluoromethyl)pyridin-2-one
CID 34362686
2-[[2-(Difluoromethoxy)phenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 47021455
6-Methyl-2-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 47771894
2-[[4-Nitro-2-(trifluoromethyl)phenoxy]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 47771908
2-(4-Aminophenyl)-7-[[2-(difluoromethoxy)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864378
7-[[2-(Difluoromethoxy)phenyl]methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864386
7-[(2-Fluoro-6-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864626
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-Hydroxy-5-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864785

Frequently Asked Questions

What is the IUPAC name of 7-[(2-methoxy-5-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(2-methoxy-5-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135864825) is 7-[(2-methoxy-5-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(2-methoxy-5-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(2-methoxy-5-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is COc1ccc([N+](=O)[O-])cc1CN1CCc2c(nc(C(F)(F)F)[nH]c2=O)C1.
What is the InChIKey of 7-[(2-methoxy-5-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is PGGWCDFPVADXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O4/c1-27-13-3-2-10(23(25)26)6-9(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-5-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(2-methoxy-5-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-5-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135864825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).