2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylacetic acid

C13H17ClN4O3S — CID 42758746

IUPAC2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylacetic acid
SMILESCC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)O)n2)CC1C
InChIInChI=1S/C13H17ClN4O3S/c1-8-6-17(3-4-18(8)9(2)19)11-5-10(14)15-13(16-11)22-7-12(20)21/h5,8H,3-4,6-7H2,1-2H3,(H,20,21)
InChIKeyJEYKVTZIPACBPK-UHFFFAOYSA-N
MW344.82 g/mol
LogP1.36
Rot. Bonds4

About 2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylacetic acid

2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylacetic acid (PubChem CID 42758746) has the molecular formula C13H17ClN4O3S and a molecular weight of 344.82 g/mol. Its IUPAC name is 2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylacetic acid
PubChem CID42758746
Molecular FormulaC13H17ClN4O3S
Molecular Weight344.82 g/mol
Exact Mass344.07
IUPAC Name2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylacetic acid
SMILESCC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)O)n2)CC1C
InChIInChI=1S/C13H17ClN4O3S/c1-8-6-17(3-4-18(8)9(2)19)11-5-10(14)15-13(16-11)22-7-12(20)21/h5,8H,3-4,6-7H2,1-2H3,(H,20,21)
InChIKeyJEYKVTZIPACBPK-UHFFFAOYSA-N
XLogP1.36
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.82
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylacetic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[4-chloro-6-[(3S)-4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid
CID 1067513
2-[4-chloro-6-[(3S)-3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid
CID 1067567
2-[4-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-1-piperidin-1-ylethanone
CID 1067636
2-[4-chloro-6-[(3R)-4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid
CID 1067529
2-[4-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-N-butylacetamide
CID 7337524
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide
CID 4010732
2-[4-[(3R)-4-(butylcarbamoyl)-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanylacetic acid
CID 7238439
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-pentylacetamide
CID 3969753
2-[4-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
CID 7265319
2-[4-[(3S)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 7400274
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 4320323
2-[4-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 7400270

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylacetic acid (CID 42758746) is 2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylacetic acid is CC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)O)n2)CC1C.
What is the InChIKey of 2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylacetic acid?
The InChIKey is JEYKVTZIPACBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O3S/c1-8-6-17(3-4-18(8)9(2)19)11-5-10(14)15-13(16-11)22-7-12(20)21/h5,8H,3-4,6-7H2,1-2H3,(H,20,21).
What are the key properties of 2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylacetic acid?
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylacetic acid has a molecular weight of 344.82 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 42758746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).