2,5-dimethyl-6-(3-oxopiperazine-1-carbonyl)-3H-thieno[2,3-d]pyrimidin-4-one

C13H14N4O3S — CID 53368243

IUPAC2,5-dimethyl-6-(3-oxopiperazine-1-carbonyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1nc2sc(C(=O)N3CCNC(=O)C3)c(C)c2c(=O)[nH]1
InChIInChI=1S/C13H14N4O3S/c1-6-9-11(19)15-7(2)16-12(9)21-10(6)13(20)17-4-3-14-8(18)5-17/h3-5H2,1-2H3,(H,14,18)(H,15,16,19)
InChIKeyYLGZCGHZZPEBLP-UHFFFAOYSA-N
MW306.35 g/mol
LogP0.17
Rot. Bonds1

About 2,5-dimethyl-6-(3-oxopiperazine-1-carbonyl)-3H-thieno[2,3-d]pyrimidin-4-one

2,5-dimethyl-6-(3-oxopiperazine-1-carbonyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 53368243) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is 2,5-dimethyl-6-(3-oxopiperazine-1-carbonyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2,5-dimethyl-6-(3-oxopiperazine-1-carbonyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID53368243
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name2,5-dimethyl-6-(3-oxopiperazine-1-carbonyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1nc2sc(C(=O)N3CCNC(=O)C3)c(C)c2c(=O)[nH]1
InChIInChI=1S/C13H14N4O3S/c1-6-9-11(19)15-7(2)16-12(9)21-10(6)13(20)17-4-3-14-8(18)5-17/h3-5H2,1-2H3,(H,14,18)(H,15,16,19)
InChIKeyYLGZCGHZZPEBLP-UHFFFAOYSA-N
XLogP0.17
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-6-(3-oxopiperazine-1-carbonyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2,5-dimethyl-6-(3-oxopiperazine-1-carbonyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 53368243) is 2,5-dimethyl-6-(3-oxopiperazine-1-carbonyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2,5-dimethyl-6-(3-oxopiperazine-1-carbonyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2,5-dimethyl-6-(3-oxopiperazine-1-carbonyl)-3H-thieno[2,3-d]pyrimidin-4-one is Cc1nc2sc(C(=O)N3CCNC(=O)C3)c(C)c2c(=O)[nH]1.
What is the InChIKey of 2,5-dimethyl-6-(3-oxopiperazine-1-carbonyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is YLGZCGHZZPEBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-6-9-11(19)15-7(2)16-12(9)21-10(6)13(20)17-4-3-14-8(18)5-17/h3-5H2,1-2H3,(H,14,18)(H,15,16,19).
What are the key properties of 2,5-dimethyl-6-(3-oxopiperazine-1-carbonyl)-3H-thieno[2,3-d]pyrimidin-4-one?
2,5-dimethyl-6-(3-oxopiperazine-1-carbonyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 306.35 g/mol, XLogP of 0.17, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-6-(3-oxopiperazine-1-carbonyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 53368243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).