2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetic acid

C11H15ClN4O2S — CID 811921

IUPAC2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetic acid
SMILESCN1CCN(c2cc(Cl)nc(SCC(=O)O)n2)CC1
InChIInChI=1S/C11H15ClN4O2S/c1-15-2-4-16(5-3-15)9-6-8(12)13-11(14-9)19-7-10(17)18/h6H,2-5,7H2,1H3,(H,17,18)
InChIKeyDJIKTPJQEGYARD-UHFFFAOYSA-N
MW302.79 g/mol
LogP1.06
Rot. Bonds4

About 2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetic acid

2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetic acid (PubChem CID 811921) has the molecular formula C11H15ClN4O2S and a molecular weight of 302.79 g/mol. Its IUPAC name is 2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetic acid
PubChem CID811921
Molecular FormulaC11H15ClN4O2S
Molecular Weight302.79 g/mol
Exact Mass302.06
IUPAC Name2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetic acid
SMILESCN1CCN(c2cc(Cl)nc(SCC(=O)O)n2)CC1
InChIInChI=1S/C11H15ClN4O2S/c1-15-2-4-16(5-3-15)9-6-8(12)13-11(14-9)19-7-10(17)18/h6H,2-5,7H2,1H3,(H,17,18)
InChIKeyDJIKTPJQEGYARD-UHFFFAOYSA-N
XLogP1.06
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.79
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetic acid (CID 811921) is 2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetic acid is CN1CCN(c2cc(Cl)nc(SCC(=O)O)n2)CC1.
What is the InChIKey of 2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetic acid?
The InChIKey is DJIKTPJQEGYARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN4O2S/c1-15-2-4-16(5-3-15)9-6-8(12)13-11(14-9)19-7-10(17)18/h6H,2-5,7H2,1H3,(H,17,18).
What are the key properties of 2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetic acid?
2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetic acid has a molecular weight of 302.79 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 811921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).