4-[(2S)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

C15H18N6O3 — CID 95766169

IUPAC4-[(2S)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCCc1nc([C@@H]2CCCN2c2c(C#N)c(=O)n(C)c(=O)n2C)no1
InChIInChI=1S/C15H18N6O3/c1-4-11-17-12(18-24-11)10-6-5-7-21(10)13-9(8-16)14(22)20(3)15(23)19(13)2/h10H,4-7H2,1-3H3/t10-/m0/s1
InChIKeyJCFPWOXEEBHQSH-JTQLQIEISA-N
MW330.35 g/mol
LogP0.24
Rot. Bonds3

About 4-[(2S)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

4-[(2S)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (PubChem CID 95766169) has the molecular formula C15H18N6O3 and a molecular weight of 330.35 g/mol. Its IUPAC name is 4-[(2S)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(2S)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
PubChem CID95766169
Molecular FormulaC15H18N6O3
Molecular Weight330.35 g/mol
Exact Mass330.14
IUPAC Name4-[(2S)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCCc1nc([C@@H]2CCCN2c2c(C#N)c(=O)n(C)c(=O)n2C)no1
InChIInChI=1S/C15H18N6O3/c1-4-11-17-12(18-24-11)10-6-5-7-21(10)13-9(8-16)14(22)20(3)15(23)19(13)2/h10H,4-7H2,1-3H3/t10-/m0/s1
InChIKeyJCFPWOXEEBHQSH-JTQLQIEISA-N
XLogP0.24
TPSA109.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 4-[(2S)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (CID 95766169) is 4-[(2S)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(2S)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(2S)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is CCc1nc([C@@H]2CCCN2c2c(C#N)c(=O)n(C)c(=O)n2C)no1.
What is the InChIKey of 4-[(2S)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The InChIKey is JCFPWOXEEBHQSH-JTQLQIEISA-N. The full InChI is InChI=1S/C15H18N6O3/c1-4-11-17-12(18-24-11)10-6-5-7-21(10)13-9(8-16)14(22)20(3)15(23)19(13)2/h10H,4-7H2,1-3H3/t10-/m0/s1.
What are the key properties of 4-[(2S)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
4-[(2S)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile has a molecular weight of 330.35 g/mol, XLogP of 0.24, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 95766169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).