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

C17H23N5O3 — CID 95346405

IUPAC4-[(2S)-2-[(2S)-1-acetylpyrrolidin-2-yl]pyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCC(=O)N1CCC[C@H]1[C@@H]1CCCN1c1c(C#N)c(=O)n(C)c(=O)n1C
InChIInChI=1S/C17H23N5O3/c1-11(23)21-8-4-6-13(21)14-7-5-9-22(14)15-12(10-18)16(24)20(3)17(25)19(15)2/h13-14H,4-9H2,1-3H3/t13-,14-/m0/s1
InChIKeyATBOVWYYZUSEAK-KBPBESRZSA-N
MW345.40 g/mol
LogP-0.06
Rot. Bonds2

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

4-[(2S)-2-[(2S)-1-acetylpyrrolidin-2-yl]pyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (PubChem CID 95346405) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 4-[(2S)-2-[(2S)-1-acetylpyrrolidin-2-yl]pyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(2S)-2-[(2S)-1-acetylpyrrolidin-2-yl]pyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
PubChem CID95346405
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Name4-[(2S)-2-[(2S)-1-acetylpyrrolidin-2-yl]pyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCC(=O)N1CCC[C@H]1[C@@H]1CCCN1c1c(C#N)c(=O)n(C)c(=O)n1C
InChIInChI=1S/C17H23N5O3/c1-11(23)21-8-4-6-13(21)14-7-5-9-22(14)15-12(10-18)16(24)20(3)17(25)19(15)2/h13-14H,4-9H2,1-3H3/t13-,14-/m0/s1
InChIKeyATBOVWYYZUSEAK-KBPBESRZSA-N
XLogP-0.06
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[(2S)-1-acetylpyrrolidin-2-yl]pyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 4-[(2S)-2-[(2S)-1-acetylpyrrolidin-2-yl]pyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (CID 95346405) is 4-[(2S)-2-[(2S)-1-acetylpyrrolidin-2-yl]pyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(2S)-2-[(2S)-1-acetylpyrrolidin-2-yl]pyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(2S)-2-[(2S)-1-acetylpyrrolidin-2-yl]pyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is CC(=O)N1CCC[C@H]1[C@@H]1CCCN1c1c(C#N)c(=O)n(C)c(=O)n1C.
What is the InChIKey of 4-[(2S)-2-[(2S)-1-acetylpyrrolidin-2-yl]pyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The InChIKey is ATBOVWYYZUSEAK-KBPBESRZSA-N. The full InChI is InChI=1S/C17H23N5O3/c1-11(23)21-8-4-6-13(21)14-7-5-9-22(14)15-12(10-18)16(24)20(3)17(25)19(15)2/h13-14H,4-9H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of 4-[(2S)-2-[(2S)-1-acetylpyrrolidin-2-yl]pyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
4-[(2S)-2-[(2S)-1-acetylpyrrolidin-2-yl]pyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile has a molecular weight of 345.40 g/mol, XLogP of -0.06, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-[(2S)-1-acetylpyrrolidin-2-yl]pyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 95346405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).