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

C22H19F3N4O4 — CID 135919976

IUPAC6-[(4-methoxy-3-nitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(CN2CCc3nc(-c4ccc(C(F)(F)F)cc4)[nH]c(=O)c3C2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H19F3N4O4/c1-33-19-7-2-13(10-18(19)29(31)32)11-28-9-8-17-16(12-28)21(30)27-20(26-17)14-3-5-15(6-4-14)22(23,24)25/h2-7,10H,8-9,11-12H2,1H3,(H,26,27,30)
InChIKeyVDAJPYMUSASFDB-UHFFFAOYSA-N
MW460.41 g/mol
LogP3.93
Rot. Bonds5

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

6-[(4-methoxy-3-nitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135919976) has the molecular formula C22H19F3N4O4 and a molecular weight of 460.41 g/mol. Its IUPAC name is 6-[(4-methoxy-3-nitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(4-methoxy-3-nitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135919976
Molecular FormulaC22H19F3N4O4
Molecular Weight460.41 g/mol
Exact Mass460.14
IUPAC Name6-[(4-methoxy-3-nitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(CN2CCc3nc(-c4ccc(C(F)(F)F)cc4)[nH]c(=O)c3C2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H19F3N4O4/c1-33-19-7-2-13(10-18(19)29(31)32)11-28-9-8-17-16(12-28)21(30)27-20(26-17)14-3-5-15(6-4-14)22(23,24)25/h2-7,10H,8-9,11-12H2,1H3,(H,26,27,30)
InChIKeyVDAJPYMUSASFDB-UHFFFAOYSA-N
XLogP3.93
TPSA101.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.41
LogP ≤ 53.93
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-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(4-methoxy-3-nitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135919976) is 6-[(4-methoxy-3-nitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(4-methoxy-3-nitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(4-methoxy-3-nitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COc1ccc(CN2CCc3nc(-c4ccc(C(F)(F)F)cc4)[nH]c(=O)c3C2)cc1[N+](=O)[O-].
What is the InChIKey of 6-[(4-methoxy-3-nitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is VDAJPYMUSASFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O4/c1-33-19-7-2-13(10-18(19)29(31)32)11-28-9-8-17-16(12-28)21(30)27-20(26-17)14-3-5-15(6-4-14)22(23,24)25/h2-7,10H,8-9,11-12H2,1H3,(H,26,27,30).
What are the key properties of 6-[(4-methoxy-3-nitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(4-methoxy-3-nitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 460.41 g/mol, XLogP of 3.93, 5 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-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135919976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).