1-[(2S,6R)-4-[2-[(1R)-1-hydroxyethyl]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]-2-pyrimidin-2-ylsulfanylethanone

C18H24N6O2S — CID 22088594

IUPAC1-[(2S,6R)-4-[2-[(1R)-1-hydroxyethyl]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]-2-pyrimidin-2-ylsulfanylethanone
SMILESC[C@@H]1CN(c2ccnc([C@@H](C)O)n2)C[C@H](C)N1C(=O)CSc1ncccn1
InChIInChI=1S/C18H24N6O2S/c1-12-9-23(15-5-8-19-17(22-15)14(3)25)10-13(2)24(12)16(26)11-27-18-20-6-4-7-21-18/h4-8,12-14,25H,9-11H2,1-3H3/t12-,13+,14-/m1/s1
InChIKeyVPPTVFQIBWJKNZ-HZSPNIEDSA-N
MW388.50 g/mol
LogP1.54
Rot. Bonds5

About 1-[(2S,6R)-4-[2-[(1R)-1-hydroxyethyl]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]-2-pyrimidin-2-ylsulfanylethanone

1-[(2S,6R)-4-[2-[(1R)-1-hydroxyethyl]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]-2-pyrimidin-2-ylsulfanylethanone (PubChem CID 22088594) has the molecular formula C18H24N6O2S and a molecular weight of 388.50 g/mol. Its IUPAC name is 1-[(2S,6R)-4-[2-[(1R)-1-hydroxyethyl]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]-2-pyrimidin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-[(2S,6R)-4-[2-[(1R)-1-hydroxyethyl]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]-2-pyrimidin-2-ylsulfanylethanone
PubChem CID22088594
Molecular FormulaC18H24N6O2S
Molecular Weight388.50 g/mol
Exact Mass388.17
IUPAC Name1-[(2S,6R)-4-[2-[(1R)-1-hydroxyethyl]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]-2-pyrimidin-2-ylsulfanylethanone
SMILESC[C@@H]1CN(c2ccnc([C@@H](C)O)n2)C[C@H](C)N1C(=O)CSc1ncccn1
InChIInChI=1S/C18H24N6O2S/c1-12-9-23(15-5-8-19-17(22-15)14(3)25)10-13(2)24(12)16(26)11-27-18-20-6-4-7-21-18/h4-8,12-14,25H,9-11H2,1-3H3/t12-,13+,14-/m1/s1
InChIKeyVPPTVFQIBWJKNZ-HZSPNIEDSA-N
XLogP1.54
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6R)-4-[2-[(1R)-1-hydroxyethyl]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]-2-pyrimidin-2-ylsulfanylethanone?
The IUPAC name of 1-[(2S,6R)-4-[2-[(1R)-1-hydroxyethyl]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]-2-pyrimidin-2-ylsulfanylethanone (CID 22088594) is 1-[(2S,6R)-4-[2-[(1R)-1-hydroxyethyl]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]-2-pyrimidin-2-ylsulfanylethanone.
What is the SMILES notation for 1-[(2S,6R)-4-[2-[(1R)-1-hydroxyethyl]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]-2-pyrimidin-2-ylsulfanylethanone?
The canonical SMILES for 1-[(2S,6R)-4-[2-[(1R)-1-hydroxyethyl]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]-2-pyrimidin-2-ylsulfanylethanone is C[C@@H]1CN(c2ccnc([C@@H](C)O)n2)C[C@H](C)N1C(=O)CSc1ncccn1.
What is the InChIKey of 1-[(2S,6R)-4-[2-[(1R)-1-hydroxyethyl]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]-2-pyrimidin-2-ylsulfanylethanone?
The InChIKey is VPPTVFQIBWJKNZ-HZSPNIEDSA-N. The full InChI is InChI=1S/C18H24N6O2S/c1-12-9-23(15-5-8-19-17(22-15)14(3)25)10-13(2)24(12)16(26)11-27-18-20-6-4-7-21-18/h4-8,12-14,25H,9-11H2,1-3H3/t12-,13+,14-/m1/s1.
What are the key properties of 1-[(2S,6R)-4-[2-[(1R)-1-hydroxyethyl]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]-2-pyrimidin-2-ylsulfanylethanone?
1-[(2S,6R)-4-[2-[(1R)-1-hydroxyethyl]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]-2-pyrimidin-2-ylsulfanylethanone has a molecular weight of 388.50 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6R)-4-[2-[(1R)-1-hydroxyethyl]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]-2-pyrimidin-2-ylsulfanylethanone is sourced from PubChem (CID 22088594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).