N-[(2R)-1-hydroxypropan-2-yl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide

C15H25N5O2S — CID 40642677

IUPACN-[(2R)-1-hydroxypropan-2-yl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide
SMILESCc1cc(N2CCN(C)CC2)nc(SCC(=O)N[C@H](C)CO)n1
InChIInChI=1S/C15H25N5O2S/c1-11-8-13(20-6-4-19(3)5-7-20)18-15(17-11)23-10-14(22)16-12(2)9-21/h8,12,21H,4-7,9-10H2,1-3H3,(H,16,22)/t12-/m1/s1
InChIKeyXPZQCCUSDMLBQD-GFCCVEGCSA-N
MW339.47 g/mol
LogP0.13
Rot. Bonds6

About N-[(2R)-1-hydroxypropan-2-yl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide

N-[(2R)-1-hydroxypropan-2-yl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 40642677) has the molecular formula C15H25N5O2S and a molecular weight of 339.47 g/mol. Its IUPAC name is N-[(2R)-1-hydroxypropan-2-yl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(2R)-1-hydroxypropan-2-yl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID40642677
Molecular FormulaC15H25N5O2S
Molecular Weight339.47 g/mol
Exact Mass339.17
IUPAC NameN-[(2R)-1-hydroxypropan-2-yl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide
SMILESCc1cc(N2CCN(C)CC2)nc(SCC(=O)N[C@H](C)CO)n1
InChIInChI=1S/C15H25N5O2S/c1-11-8-13(20-6-4-19(3)5-7-20)18-15(17-11)23-10-14(22)16-12(2)9-21/h8,12,21H,4-7,9-10H2,1-3H3,(H,16,22)/t12-/m1/s1
InChIKeyXPZQCCUSDMLBQD-GFCCVEGCSA-N
XLogP0.13
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.47
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-hydroxypropan-2-yl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-[(2R)-1-hydroxypropan-2-yl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide (CID 40642677) is N-[(2R)-1-hydroxypropan-2-yl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(2R)-1-hydroxypropan-2-yl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(2R)-1-hydroxypropan-2-yl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide is Cc1cc(N2CCN(C)CC2)nc(SCC(=O)N[C@H](C)CO)n1.
What is the InChIKey of N-[(2R)-1-hydroxypropan-2-yl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is XPZQCCUSDMLBQD-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H25N5O2S/c1-11-8-13(20-6-4-19(3)5-7-20)18-15(17-11)23-10-14(22)16-12(2)9-21/h8,12,21H,4-7,9-10H2,1-3H3,(H,16,22)/t12-/m1/s1.
What are the key properties of N-[(2R)-1-hydroxypropan-2-yl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide?
N-[(2R)-1-hydroxypropan-2-yl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 339.47 g/mol, XLogP of 0.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-hydroxypropan-2-yl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 40642677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).