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

C13H17N5O3 — CID 95973287

IUPAC4-[(2S)-2-ethyl-3-oxopiperazin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCC[C@H]1C(=O)NCCN1c1c(C#N)c(=O)n(C)c(=O)n1C
InChIInChI=1S/C13H17N5O3/c1-4-9-10(19)15-5-6-18(9)11-8(7-14)12(20)17(3)13(21)16(11)2/h9H,4-6H2,1-3H3,(H,15,19)/t9-/m0/s1
InChIKeyPUBVIEJALKVURI-VIFPVBQESA-N
MW291.31 g/mol
LogP-1.33
Rot. Bonds2

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

4-[(2S)-2-ethyl-3-oxopiperazin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (PubChem CID 95973287) has the molecular formula C13H17N5O3 and a molecular weight of 291.31 g/mol. Its IUPAC name is 4-[(2S)-2-ethyl-3-oxopiperazin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(2S)-2-ethyl-3-oxopiperazin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
PubChem CID95973287
Molecular FormulaC13H17N5O3
Molecular Weight291.31 g/mol
Exact Mass291.13
IUPAC Name4-[(2S)-2-ethyl-3-oxopiperazin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCC[C@H]1C(=O)NCCN1c1c(C#N)c(=O)n(C)c(=O)n1C
InChIInChI=1S/C13H17N5O3/c1-4-9-10(19)15-5-6-18(9)11-8(7-14)12(20)17(3)13(21)16(11)2/h9H,4-6H2,1-3H3,(H,15,19)/t9-/m0/s1
InChIKeyPUBVIEJALKVURI-VIFPVBQESA-N
XLogP-1.33
TPSA100.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 5-1.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(2S)-2-ethyl-3-oxopiperazin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-ethyl-3-oxopiperazin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 4-[(2S)-2-ethyl-3-oxopiperazin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (CID 95973287) is 4-[(2S)-2-ethyl-3-oxopiperazin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(2S)-2-ethyl-3-oxopiperazin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(2S)-2-ethyl-3-oxopiperazin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is CC[C@H]1C(=O)NCCN1c1c(C#N)c(=O)n(C)c(=O)n1C.
What is the InChIKey of 4-[(2S)-2-ethyl-3-oxopiperazin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The InChIKey is PUBVIEJALKVURI-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17N5O3/c1-4-9-10(19)15-5-6-18(9)11-8(7-14)12(20)17(3)13(21)16(11)2/h9H,4-6H2,1-3H3,(H,15,19)/t9-/m0/s1.
What are the key properties of 4-[(2S)-2-ethyl-3-oxopiperazin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
4-[(2S)-2-ethyl-3-oxopiperazin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile has a molecular weight of 291.31 g/mol, XLogP of -1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-ethyl-3-oxopiperazin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 95973287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).