1-[[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]methyl]-5-nitro-2-oxopyridine-3-carbonitrile

C20H13N5O5 — CID 25499747

IUPAC1-[[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]methyl]-5-nitro-2-oxopyridine-3-carbonitrile
SMILESN#Cc1cc([N+](=O)[O-])cn(Cc2nc3ccccc3c(=O)n2Cc2ccco2)c1=O
InChIInChI=1S/C20H13N5O5/c21-9-13-8-14(25(28)29)10-23(19(13)26)12-18-22-17-6-2-1-5-16(17)20(27)24(18)11-15-4-3-7-30-15/h1-8,10H,11-12H2
InChIKeyHRTCYYQKJKBKSP-UHFFFAOYSA-N
MW403.35 g/mol
LogP2.03
Rot. Bonds5

About 1-[[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]methyl]-5-nitro-2-oxopyridine-3-carbonitrile

1-[[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]methyl]-5-nitro-2-oxopyridine-3-carbonitrile (PubChem CID 25499747) has the molecular formula C20H13N5O5 and a molecular weight of 403.35 g/mol. Its IUPAC name is 1-[[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]methyl]-5-nitro-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]methyl]-5-nitro-2-oxopyridine-3-carbonitrile
PubChem CID25499747
Molecular FormulaC20H13N5O5
Molecular Weight403.35 g/mol
Exact Mass403.09
IUPAC Name1-[[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]methyl]-5-nitro-2-oxopyridine-3-carbonitrile
SMILESN#Cc1cc([N+](=O)[O-])cn(Cc2nc3ccccc3c(=O)n2Cc2ccco2)c1=O
InChIInChI=1S/C20H13N5O5/c21-9-13-8-14(25(28)29)10-23(19(13)26)12-18-22-17-6-2-1-5-16(17)20(27)24(18)11-15-4-3-7-30-15/h1-8,10H,11-12H2
InChIKeyHRTCYYQKJKBKSP-UHFFFAOYSA-N
XLogP2.03
TPSA136.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.35
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

3-(furan-2-ylmethyl)-4-oxoquinazoline-2-carbonitrile
CID 86081653
2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-(furan-2-ylmethyl)-N-methylacetamide
CID 8632425
N-(2-chloro-4-nitrophenyl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 46787480
3-(furan-2-ylmethyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]quinazolin-4-one
CID 2489884
7-chloro-3-(furan-2-ylmethyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 4818921
[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]methyl 2-(3-fluorophenyl)acetate
CID 24662031
1-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile
CID 55733151
5-nitro-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylbenzonitrile
CID 8000217
[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]methyl 2-(1H-indol-3-yl)acetate
CID 41427750
5-nitro-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylbenzonitrile
CID 9110374
1-[(3,7-dimethyl-2,6-dioxopurin-8-yl)methyl]-5-nitro-2-oxopyridine-3-carbonitrile
CID 47073166
7-chloro-3-(furan-2-ylmethyl)-2-(5-nitropyrimidin-2-yl)sulfanylquinazolin-4-one
CID 133467067

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]methyl]-5-nitro-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-[[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]methyl]-5-nitro-2-oxopyridine-3-carbonitrile (CID 25499747) is 1-[[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]methyl]-5-nitro-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-[[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]methyl]-5-nitro-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-[[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]methyl]-5-nitro-2-oxopyridine-3-carbonitrile is N#Cc1cc([N+](=O)[O-])cn(Cc2nc3ccccc3c(=O)n2Cc2ccco2)c1=O.
What is the InChIKey of 1-[[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]methyl]-5-nitro-2-oxopyridine-3-carbonitrile?
The InChIKey is HRTCYYQKJKBKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N5O5/c21-9-13-8-14(25(28)29)10-23(19(13)26)12-18-22-17-6-2-1-5-16(17)20(27)24(18)11-15-4-3-7-30-15/h1-8,10H,11-12H2.
What are the key properties of 1-[[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]methyl]-5-nitro-2-oxopyridine-3-carbonitrile?
1-[[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]methyl]-5-nitro-2-oxopyridine-3-carbonitrile has a molecular weight of 403.35 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]methyl]-5-nitro-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 25499747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).