2-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-amino-1H-pyrimidin-6-one

C12H17N5O3S — CID 135530924

IUPAC2-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-amino-1H-pyrimidin-6-one
SMILESCC(=O)N1CCN(C(=O)CSc2nc(N)cc(=O)[nH]2)CC1
InChIInChI=1S/C12H17N5O3S/c1-8(18)16-2-4-17(5-3-16)11(20)7-21-12-14-9(13)6-10(19)15-12/h6H,2-5,7H2,1H3,(H3,13,14,15,19)
InChIKeyCSVMAZKZTOCDAL-UHFFFAOYSA-N
MW311.37 g/mol
LogP-0.87
Rot. Bonds3

About 2-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-amino-1H-pyrimidin-6-one

2-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-amino-1H-pyrimidin-6-one (PubChem CID 135530924) has the molecular formula C12H17N5O3S and a molecular weight of 311.37 g/mol. Its IUPAC name is 2-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-amino-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-amino-1H-pyrimidin-6-one
PubChem CID135530924
Molecular FormulaC12H17N5O3S
Molecular Weight311.37 g/mol
Exact Mass311.11
IUPAC Name2-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-amino-1H-pyrimidin-6-one
SMILESCC(=O)N1CCN(C(=O)CSc2nc(N)cc(=O)[nH]2)CC1
InChIInChI=1S/C12H17N5O3S/c1-8(18)16-2-4-17(5-3-16)11(20)7-21-12-14-9(13)6-10(19)15-12/h6H,2-5,7H2,1H3,(H3,13,14,15,19)
InChIKeyCSVMAZKZTOCDAL-UHFFFAOYSA-N
XLogP-0.87
TPSA112.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 5-0.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-amino-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-amino-1H-pyrimidin-6-one (CID 135530924) is 2-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-amino-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-amino-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-amino-1H-pyrimidin-6-one is CC(=O)N1CCN(C(=O)CSc2nc(N)cc(=O)[nH]2)CC1.
What is the InChIKey of 2-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-amino-1H-pyrimidin-6-one?
The InChIKey is CSVMAZKZTOCDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3S/c1-8(18)16-2-4-17(5-3-16)11(20)7-21-12-14-9(13)6-10(19)15-12/h6H,2-5,7H2,1H3,(H3,13,14,15,19).
What are the key properties of 2-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-amino-1H-pyrimidin-6-one?
2-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-amino-1H-pyrimidin-6-one has a molecular weight of 311.37 g/mol, XLogP of -0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-amino-1H-pyrimidin-6-one is sourced from PubChem (CID 135530924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).