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

C16H15F3N4O4 — CID 135919964

IUPAC6-[(4-methoxy-3-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(CN2CCc3nc(C(F)(F)F)[nH]c(=O)c3C2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15F3N4O4/c1-27-13-3-2-9(6-12(13)23(25)26)7-22-5-4-11-10(8-22)14(24)21-15(20-11)16(17,18)19/h2-3,6H,4-5,7-8H2,1H3,(H,20,21,24)
InChIKeyVJBUQKIPASPGKJ-UHFFFAOYSA-N
MW384.31 g/mol
LogP2.26
Rot. Bonds4

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

6-[(4-methoxy-3-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135919964) has the molecular formula C16H15F3N4O4 and a molecular weight of 384.31 g/mol. Its IUPAC name is 6-[(4-methoxy-3-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(4-methoxy-3-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135919964
Molecular FormulaC16H15F3N4O4
Molecular Weight384.31 g/mol
Exact Mass384.10
IUPAC Name6-[(4-methoxy-3-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(CN2CCc3nc(C(F)(F)F)[nH]c(=O)c3C2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15F3N4O4/c1-27-13-3-2-9(6-12(13)23(25)26)7-22-5-4-11-10(8-22)14(24)21-15(20-11)16(17,18)19/h2-3,6H,4-5,7-8H2,1H3,(H,20,21,24)
InChIKeyVJBUQKIPASPGKJ-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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Frequently Asked Questions

What is the IUPAC name of 6-[(4-methoxy-3-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(4-methoxy-3-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135919964) is 6-[(4-methoxy-3-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(4-methoxy-3-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(4-methoxy-3-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COc1ccc(CN2CCc3nc(C(F)(F)F)[nH]c(=O)c3C2)cc1[N+](=O)[O-].
What is the InChIKey of 6-[(4-methoxy-3-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is VJBUQKIPASPGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O4/c1-27-13-3-2-9(6-12(13)23(25)26)7-22-5-4-11-10(8-22)14(24)21-15(20-11)16(17,18)19/h2-3,6H,4-5,7-8H2,1H3,(H,20,21,24).
What are the key properties of 6-[(4-methoxy-3-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(4-methoxy-3-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-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 6-[(4-methoxy-3-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135919964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).