1,3-dimethyl-4-[(6-methyl-2-nitro-3-pyridinyl)oxy]-2,6-dioxopyrimidine-5-carbonitrile

C13H11N5O5 — CID 24683733

IUPAC1,3-dimethyl-4-[(6-methyl-2-nitro-3-pyridinyl)oxy]-2,6-dioxopyrimidine-5-carbonitrile
SMILESCc1ccc(Oc2c(C#N)c(=O)n(C)c(=O)n2C)c([N+](=O)[O-])n1
InChIInChI=1S/C13H11N5O5/c1-7-4-5-9(10(15-7)18(21)22)23-12-8(6-14)11(19)16(2)13(20)17(12)3/h4-5H,1-3H3
InChIKeyHZQANZCDANEEOA-UHFFFAOYSA-N
MW317.26 g/mol
LogP0.36
Rot. Bonds3

About 1,3-dimethyl-4-[(6-methyl-2-nitro-3-pyridinyl)oxy]-2,6-dioxopyrimidine-5-carbonitrile

1,3-dimethyl-4-[(6-methyl-2-nitro-3-pyridinyl)oxy]-2,6-dioxopyrimidine-5-carbonitrile (PubChem CID 24683733) has the molecular formula C13H11N5O5 and a molecular weight of 317.26 g/mol. Its IUPAC name is 1,3-dimethyl-4-[(6-methyl-2-nitro-3-pyridinyl)oxy]-2,6-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1,3-dimethyl-4-[(6-methyl-2-nitro-3-pyridinyl)oxy]-2,6-dioxopyrimidine-5-carbonitrile
PubChem CID24683733
Molecular FormulaC13H11N5O5
Molecular Weight317.26 g/mol
Exact Mass317.08
IUPAC Name1,3-dimethyl-4-[(6-methyl-2-nitro-3-pyridinyl)oxy]-2,6-dioxopyrimidine-5-carbonitrile
SMILESCc1ccc(Oc2c(C#N)c(=O)n(C)c(=O)n2C)c([N+](=O)[O-])n1
InChIInChI=1S/C13H11N5O5/c1-7-4-5-9(10(15-7)18(21)22)23-12-8(6-14)11(19)16(2)13(20)17(12)3/h4-5H,1-3H3
InChIKeyHZQANZCDANEEOA-UHFFFAOYSA-N
XLogP0.36
TPSA133.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 50.36
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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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-[(6-methyl-2-nitro-3-pyridinyl)oxy]-2,6-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1,3-dimethyl-4-[(6-methyl-2-nitro-3-pyridinyl)oxy]-2,6-dioxopyrimidine-5-carbonitrile (CID 24683733) is 1,3-dimethyl-4-[(6-methyl-2-nitro-3-pyridinyl)oxy]-2,6-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1,3-dimethyl-4-[(6-methyl-2-nitro-3-pyridinyl)oxy]-2,6-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1,3-dimethyl-4-[(6-methyl-2-nitro-3-pyridinyl)oxy]-2,6-dioxopyrimidine-5-carbonitrile is Cc1ccc(Oc2c(C#N)c(=O)n(C)c(=O)n2C)c([N+](=O)[O-])n1.
What is the InChIKey of 1,3-dimethyl-4-[(6-methyl-2-nitro-3-pyridinyl)oxy]-2,6-dioxopyrimidine-5-carbonitrile?
The InChIKey is HZQANZCDANEEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O5/c1-7-4-5-9(10(15-7)18(21)22)23-12-8(6-14)11(19)16(2)13(20)17(12)3/h4-5H,1-3H3.
What are the key properties of 1,3-dimethyl-4-[(6-methyl-2-nitro-3-pyridinyl)oxy]-2,6-dioxopyrimidine-5-carbonitrile?
1,3-dimethyl-4-[(6-methyl-2-nitro-3-pyridinyl)oxy]-2,6-dioxopyrimidine-5-carbonitrile has a molecular weight of 317.26 g/mol, XLogP of 0.36, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-[(6-methyl-2-nitro-3-pyridinyl)oxy]-2,6-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 24683733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).