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

C19H15F3N4O4 — CID 135861614

IUPAC6-[[5-(3-nitrophenyl)furan-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(C(F)(F)F)nc2c1CN(Cc1ccc(-c3cccc([N+](=O)[O-])c3)o1)CC2
InChIInChI=1S/C19H15F3N4O4/c20-19(21,22)18-23-15-6-7-25(10-14(15)17(27)24-18)9-13-4-5-16(30-13)11-2-1-3-12(8-11)26(28)29/h1-5,8H,6-7,9-10H2,(H,23,24,27)
InChIKeyAONKZHVCBZKTIA-UHFFFAOYSA-N
MW420.35 g/mol
LogP3.52
Rot. Bonds4

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

6-[[5-(3-nitrophenyl)furan-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135861614) has the molecular formula C19H15F3N4O4 and a molecular weight of 420.35 g/mol. Its IUPAC name is 6-[[5-(3-nitrophenyl)furan-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[[5-(3-nitrophenyl)furan-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135861614
Molecular FormulaC19H15F3N4O4
Molecular Weight420.35 g/mol
Exact Mass420.10
IUPAC Name6-[[5-(3-nitrophenyl)furan-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(C(F)(F)F)nc2c1CN(Cc1ccc(-c3cccc([N+](=O)[O-])c3)o1)CC2
InChIInChI=1S/C19H15F3N4O4/c20-19(21,22)18-23-15-6-7-25(10-14(15)17(27)24-18)9-13-4-5-16(30-13)11-2-1-3-12(8-11)26(28)29/h1-5,8H,6-7,9-10H2,(H,23,24,27)
InChIKeyAONKZHVCBZKTIA-UHFFFAOYSA-N
XLogP3.52
TPSA105.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.35
LogP ≤ 53.52
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

4-Amino-5-fluoro-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]pyrimidin-2-one
CID 57397399
4-Amino-1-((5-(2-nitrophenyl)furan-2-yl)methyl)pyrimidin-2(1H)-one
CID 57400816
2-(5-nitro-furan-2-yl)-3H-quinazolin-4-one
CID 136175088
2-[5-(3-Nitrophenyl)furan-2-yl]-4,5-dihydro-1H-imidazole
CID 12341504
2-(5-Nitrofuran-2-yl)-3-propan-2-ylquinazolin-4-one
CID 137644976
7-fluoro-6-morpholin-4-yl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-3H-quinazolin-4-one
CID 136041444
7-Fluoro-2-(5-nitro-furan-2-yl)-3H-quinazolin-4-one
CID 136041446
7-Fluoro-6-morpholin-4-yl-2-[2-(5-nitro-furan-2-yl)-vinyl]-3H-quinazolin-4-one
CID 136360160
(3E)-3-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 24425936
(3E)-3-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 24425937
(3E)-3-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 24508791
N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-4-(4-oxoquinazolin-3-yl)butanamide
CID 30769088

Frequently Asked Questions

What is the IUPAC name of 6-[[5-(3-nitrophenyl)furan-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[[5-(3-nitrophenyl)furan-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135861614) is 6-[[5-(3-nitrophenyl)furan-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[[5-(3-nitrophenyl)furan-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[[5-(3-nitrophenyl)furan-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(C(F)(F)F)nc2c1CN(Cc1ccc(-c3cccc([N+](=O)[O-])c3)o1)CC2.
What is the InChIKey of 6-[[5-(3-nitrophenyl)furan-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is AONKZHVCBZKTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O4/c20-19(21,22)18-23-15-6-7-25(10-14(15)17(27)24-18)9-13-4-5-16(30-13)11-2-1-3-12(8-11)26(28)29/h1-5,8H,6-7,9-10H2,(H,23,24,27).
What are the key properties of 6-[[5-(3-nitrophenyl)furan-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[[5-(3-nitrophenyl)furan-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 420.35 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(3-nitrophenyl)furan-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135861614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).