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

C18H16N4O4 — CID 135864874

IUPAC2-(furan-2-yl)-7-[(2-nitrophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccco2)nc2c1CCN(Cc1ccccc1[N+](=O)[O-])C2
InChIInChI=1S/C18H16N4O4/c23-18-13-7-8-21(10-12-4-1-2-5-15(12)22(24)25)11-14(13)19-17(20-18)16-6-3-9-26-16/h1-6,9H,7-8,10-11H2,(H,19,20,23)
InChIKeyYGAOLDDBYLYNNQ-UHFFFAOYSA-N
MW352.35 g/mol
LogP2.50
Rot. Bonds4

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

2-(furan-2-yl)-7-[(2-nitrophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135864874) has the molecular formula C18H16N4O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is 2-(furan-2-yl)-7-[(2-nitrophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(furan-2-yl)-7-[(2-nitrophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135864874
Molecular FormulaC18H16N4O4
Molecular Weight352.35 g/mol
Exact Mass352.12
IUPAC Name2-(furan-2-yl)-7-[(2-nitrophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccco2)nc2c1CCN(Cc1ccccc1[N+](=O)[O-])C2
InChIInChI=1S/C18H16N4O4/c23-18-13-7-8-21(10-12-4-1-2-5-15(12)22(24)25)11-14(13)19-17(20-18)16-6-3-9-26-16/h1-6,9H,7-8,10-11H2,(H,19,20,23)
InChIKeyYGAOLDDBYLYNNQ-UHFFFAOYSA-N
XLogP2.50
TPSA105.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.50
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-(furan-2-yl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]benzonitrile
CID 135864355
2-(furan-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864914
7-[(2,4-dimethylphenyl)methyl]-2-(furan-2-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863755
7-[(2,3-dimethoxyphenyl)methyl]-2-(furan-2-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863395
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
7-[(3,5-dichlorophenyl)methyl]-2-(furan-2-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865133
2-(furan-2-yl)-6-[(2-methylsulfanylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918157
7-[(2-chloro-3,6-difluorophenyl)methyl]-2-(furan-2-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864135
2-(furan-2-yl)-6-[(2-nitrophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24929859
7-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864115
7-[(4,5-dimethylthiophen-2-yl)methyl]-2-(furan-2-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866435
7-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(furan-2-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863975

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-7-[(2-nitrophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(furan-2-yl)-7-[(2-nitrophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135864874) is 2-(furan-2-yl)-7-[(2-nitrophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(furan-2-yl)-7-[(2-nitrophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(furan-2-yl)-7-[(2-nitrophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(-c2ccco2)nc2c1CCN(Cc1ccccc1[N+](=O)[O-])C2.
What is the InChIKey of 2-(furan-2-yl)-7-[(2-nitrophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is YGAOLDDBYLYNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4/c23-18-13-7-8-21(10-12-4-1-2-5-15(12)22(24)25)11-14(13)19-17(20-18)16-6-3-9-26-16/h1-6,9H,7-8,10-11H2,(H,19,20,23).
What are the key properties of 2-(furan-2-yl)-7-[(2-nitrophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-(furan-2-yl)-7-[(2-nitrophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 352.35 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-7-[(2-nitrophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135864874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).