1-(1,2-oxazol-3-ylmethyl)-2,4-dioxopyrimidine-5-carbonitrile

C9H6N4O3 — CID 81173743

IUPAC1-(1,2-oxazol-3-ylmethyl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESN#Cc1cn(Cc2ccon2)c(=O)[nH]c1=O
InChIInChI=1S/C9H6N4O3/c10-3-6-4-13(9(15)11-8(6)14)5-7-1-2-16-12-7/h1-2,4H,5H2,(H,11,14,15)
InChIKeyKBOHUQSAWJWVGZ-UHFFFAOYSA-N
MW218.17 g/mol
LogP-0.56
Rot. Bonds2

About 1-(1,2-oxazol-3-ylmethyl)-2,4-dioxopyrimidine-5-carbonitrile

1-(1,2-oxazol-3-ylmethyl)-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 81173743) has the molecular formula C9H6N4O3 and a molecular weight of 218.17 g/mol. Its IUPAC name is 1-(1,2-oxazol-3-ylmethyl)-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-(1,2-oxazol-3-ylmethyl)-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID81173743
Molecular FormulaC9H6N4O3
Molecular Weight218.17 g/mol
Exact Mass218.04
IUPAC Name1-(1,2-oxazol-3-ylmethyl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESN#Cc1cn(Cc2ccon2)c(=O)[nH]c1=O
InChIInChI=1S/C9H6N4O3/c10-3-6-4-13(9(15)11-8(6)14)5-7-1-2-16-12-7/h1-2,4H,5H2,(H,11,14,15)
InChIKeyKBOHUQSAWJWVGZ-UHFFFAOYSA-N
XLogP-0.56
TPSA104.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.17
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2-oxazol-3-ylmethyl)-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-(1,2-oxazol-3-ylmethyl)-2,4-dioxopyrimidine-5-carbonitrile (CID 81173743) is 1-(1,2-oxazol-3-ylmethyl)-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-(1,2-oxazol-3-ylmethyl)-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-(1,2-oxazol-3-ylmethyl)-2,4-dioxopyrimidine-5-carbonitrile is N#Cc1cn(Cc2ccon2)c(=O)[nH]c1=O.
What is the InChIKey of 1-(1,2-oxazol-3-ylmethyl)-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is KBOHUQSAWJWVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4O3/c10-3-6-4-13(9(15)11-8(6)14)5-7-1-2-16-12-7/h1-2,4H,5H2,(H,11,14,15).
What are the key properties of 1-(1,2-oxazol-3-ylmethyl)-2,4-dioxopyrimidine-5-carbonitrile?
1-(1,2-oxazol-3-ylmethyl)-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 218.17 g/mol, XLogP of -0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-oxazol-3-ylmethyl)-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 81173743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).