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

C22H18N4O5 — CID 135942252

IUPAC2-(furan-2-yl)-6-[[5-(2-nitrophenyl)furan-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccco2)nc2c1CN(Cc1ccc(-c3ccccc3[N+](=O)[O-])o1)CC2
InChIInChI=1S/C22H18N4O5/c27-22-16-13-25(10-9-17(16)23-21(24-22)20-6-3-11-30-20)12-14-7-8-19(31-14)15-4-1-2-5-18(15)26(28)29/h1-8,11H,9-10,12-13H2,(H,23,24,27)
InChIKeyVBZDHAVPFPYIMJ-UHFFFAOYSA-N
MW418.41 g/mol
LogP3.76
Rot. Bonds5

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

2-(furan-2-yl)-6-[[5-(2-nitrophenyl)furan-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135942252) has the molecular formula C22H18N4O5 and a molecular weight of 418.41 g/mol. Its IUPAC name is 2-(furan-2-yl)-6-[[5-(2-nitrophenyl)furan-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(furan-2-yl)-6-[[5-(2-nitrophenyl)furan-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135942252
Molecular FormulaC22H18N4O5
Molecular Weight418.41 g/mol
Exact Mass418.13
IUPAC Name2-(furan-2-yl)-6-[[5-(2-nitrophenyl)furan-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccco2)nc2c1CN(Cc1ccc(-c3ccccc3[N+](=O)[O-])o1)CC2
InChIInChI=1S/C22H18N4O5/c27-22-16-13-25(10-9-17(16)23-21(24-22)20-6-3-11-30-20)12-14-7-8-19(31-14)15-4-1-2-5-18(15)26(28)29/h1-8,11H,9-10,12-13H2,(H,23,24,27)
InChIKeyVBZDHAVPFPYIMJ-UHFFFAOYSA-N
XLogP3.76
TPSA118.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(furan-2-yl)-6-[[5-(3-nitrophenyl)furan-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861622
5-[[2-(furan-2-yl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonate
CID 135860937
2-(furan-2-yl)-7-[(2-nitrophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864874
6-[(2,6-difluorophenyl)methyl]-2-(furan-2-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917298
6-[[5-(4-nitrophenyl)furan-2-yl]methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862138
6-[[5-(2-chlorophenyl)furan-2-yl]methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942221
2-(furan-2-yl)-6-[(2-methylsulfanylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918157
2-methyl-6-[[5-(2-nitrophenyl)furan-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24910650
2-(furan-2-yl)-6-[(4-propylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135920111
6-[[5-(2-chlorophenyl)furan-2-yl]methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942226
2-(furan-2-yl)-6-[(4-methylsulfanylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135920031
2-(furan-2-yl)-6-[(1-methylimidazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944770

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-6-[[5-(2-nitrophenyl)furan-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-(furan-2-yl)-6-[[5-(2-nitrophenyl)furan-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135942252) is 2-(furan-2-yl)-6-[[5-(2-nitrophenyl)furan-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(furan-2-yl)-6-[[5-(2-nitrophenyl)furan-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(furan-2-yl)-6-[[5-(2-nitrophenyl)furan-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(-c2ccco2)nc2c1CN(Cc1ccc(-c3ccccc3[N+](=O)[O-])o1)CC2.
What is the InChIKey of 2-(furan-2-yl)-6-[[5-(2-nitrophenyl)furan-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is VBZDHAVPFPYIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O5/c27-22-16-13-25(10-9-17(16)23-21(24-22)20-6-3-11-30-20)12-14-7-8-19(31-14)15-4-1-2-5-18(15)26(28)29/h1-8,11H,9-10,12-13H2,(H,23,24,27).
What are the key properties of 2-(furan-2-yl)-6-[[5-(2-nitrophenyl)furan-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-(furan-2-yl)-6-[[5-(2-nitrophenyl)furan-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 418.41 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-6-[[5-(2-nitrophenyl)furan-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135942252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).