2-[4-chloro-6-[(3S)-4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid

C16H23ClN4O3S — CID 1067513

IUPAC2-[4-chloro-6-[(3S)-4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid
SMILESC[C@H]1CN(c2cc(Cl)nc(SCC(=O)O)n2)CCN1C(=O)C(C)(C)C
InChIInChI=1S/C16H23ClN4O3S/c1-10-8-20(5-6-21(10)14(24)16(2,3)4)12-7-11(17)18-15(19-12)25-9-13(22)23/h7,10H,5-6,8-9H2,1-4H3,(H,22,23)/t10-/m0/s1
InChIKeyPTPSKJXWZDRZSS-JTQLQIEISA-N
MW386.91 g/mol
LogP2.39
Rot. Bonds4

About 2-[4-chloro-6-[(3S)-4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid

2-[4-chloro-6-[(3S)-4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid (PubChem CID 1067513) has the molecular formula C16H23ClN4O3S and a molecular weight of 386.91 g/mol. Its IUPAC name is 2-[4-chloro-6-[(3S)-4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-chloro-6-[(3S)-4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid
PubChem CID1067513
Molecular FormulaC16H23ClN4O3S
Molecular Weight386.91 g/mol
Exact Mass386.12
IUPAC Name2-[4-chloro-6-[(3S)-4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid
SMILESC[C@H]1CN(c2cc(Cl)nc(SCC(=O)O)n2)CCN1C(=O)C(C)(C)C
InChIInChI=1S/C16H23ClN4O3S/c1-10-8-20(5-6-21(10)14(24)16(2,3)4)12-7-11(17)18-15(19-12)25-9-13(22)23/h7,10H,5-6,8-9H2,1-4H3,(H,22,23)/t10-/m0/s1
InChIKeyPTPSKJXWZDRZSS-JTQLQIEISA-N
XLogP2.39
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.91
LogP ≤ 52.39
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-[(3S)-4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[4-chloro-6-[(3S)-4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid (CID 1067513) is 2-[4-chloro-6-[(3S)-4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-chloro-6-[(3S)-4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[4-chloro-6-[(3S)-4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid is C[C@H]1CN(c2cc(Cl)nc(SCC(=O)O)n2)CCN1C(=O)C(C)(C)C.
What is the InChIKey of 2-[4-chloro-6-[(3S)-4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid?
The InChIKey is PTPSKJXWZDRZSS-JTQLQIEISA-N. The full InChI is InChI=1S/C16H23ClN4O3S/c1-10-8-20(5-6-21(10)14(24)16(2,3)4)12-7-11(17)18-15(19-12)25-9-13(22)23/h7,10H,5-6,8-9H2,1-4H3,(H,22,23)/t10-/m0/s1.
What are the key properties of 2-[4-chloro-6-[(3S)-4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid?
2-[4-chloro-6-[(3S)-4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid has a molecular weight of 386.91 g/mol, XLogP of 2.39, 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-[(3S)-4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 1067513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).