1-cyclopropyl-2,4-dioxo-3-[(5-thiophen-2-yl-1,3-oxazol-2-yl)methyl]pyrimidine-5-carbonitrile

C16H12N4O3S — CID 56785038

IUPAC1-cyclopropyl-2,4-dioxo-3-[(5-thiophen-2-yl-1,3-oxazol-2-yl)methyl]pyrimidine-5-carbonitrile
SMILESN#Cc1cn(C2CC2)c(=O)n(Cc2ncc(-c3cccs3)o2)c1=O
InChIInChI=1S/C16H12N4O3S/c17-6-10-8-19(11-3-4-11)16(22)20(15(10)21)9-14-18-7-12(23-14)13-2-1-5-24-13/h1-2,5,7-8,11H,3-4,9H2
InChIKeyYZZDDVIBMPDHKS-UHFFFAOYSA-N
MW340.36 g/mol
LogP1.98
Rot. Bonds4

About 1-cyclopropyl-2,4-dioxo-3-[(5-thiophen-2-yl-1,3-oxazol-2-yl)methyl]pyrimidine-5-carbonitrile

1-cyclopropyl-2,4-dioxo-3-[(5-thiophen-2-yl-1,3-oxazol-2-yl)methyl]pyrimidine-5-carbonitrile (PubChem CID 56785038) has the molecular formula C16H12N4O3S and a molecular weight of 340.36 g/mol. Its IUPAC name is 1-cyclopropyl-2,4-dioxo-3-[(5-thiophen-2-yl-1,3-oxazol-2-yl)methyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-cyclopropyl-2,4-dioxo-3-[(5-thiophen-2-yl-1,3-oxazol-2-yl)methyl]pyrimidine-5-carbonitrile
PubChem CID56785038
Molecular FormulaC16H12N4O3S
Molecular Weight340.36 g/mol
Exact Mass340.06
IUPAC Name1-cyclopropyl-2,4-dioxo-3-[(5-thiophen-2-yl-1,3-oxazol-2-yl)methyl]pyrimidine-5-carbonitrile
SMILESN#Cc1cn(C2CC2)c(=O)n(Cc2ncc(-c3cccs3)o2)c1=O
InChIInChI=1S/C16H12N4O3S/c17-6-10-8-19(11-3-4-11)16(22)20(15(10)21)9-14-18-7-12(23-14)13-2-1-5-24-13/h1-2,5,7-8,11H,3-4,9H2
InChIKeyYZZDDVIBMPDHKS-UHFFFAOYSA-N
XLogP1.98
TPSA93.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2,4-dioxo-3-[(5-thiophen-2-yl-1,3-oxazol-2-yl)methyl]pyrimidine-5-carbonitrile?
The IUPAC name of 1-cyclopropyl-2,4-dioxo-3-[(5-thiophen-2-yl-1,3-oxazol-2-yl)methyl]pyrimidine-5-carbonitrile (CID 56785038) is 1-cyclopropyl-2,4-dioxo-3-[(5-thiophen-2-yl-1,3-oxazol-2-yl)methyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 1-cyclopropyl-2,4-dioxo-3-[(5-thiophen-2-yl-1,3-oxazol-2-yl)methyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 1-cyclopropyl-2,4-dioxo-3-[(5-thiophen-2-yl-1,3-oxazol-2-yl)methyl]pyrimidine-5-carbonitrile is N#Cc1cn(C2CC2)c(=O)n(Cc2ncc(-c3cccs3)o2)c1=O.
What is the InChIKey of 1-cyclopropyl-2,4-dioxo-3-[(5-thiophen-2-yl-1,3-oxazol-2-yl)methyl]pyrimidine-5-carbonitrile?
The InChIKey is YZZDDVIBMPDHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O3S/c17-6-10-8-19(11-3-4-11)16(22)20(15(10)21)9-14-18-7-12(23-14)13-2-1-5-24-13/h1-2,5,7-8,11H,3-4,9H2.
What are the key properties of 1-cyclopropyl-2,4-dioxo-3-[(5-thiophen-2-yl-1,3-oxazol-2-yl)methyl]pyrimidine-5-carbonitrile?
1-cyclopropyl-2,4-dioxo-3-[(5-thiophen-2-yl-1,3-oxazol-2-yl)methyl]pyrimidine-5-carbonitrile has a molecular weight of 340.36 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2,4-dioxo-3-[(5-thiophen-2-yl-1,3-oxazol-2-yl)methyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 56785038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).