[2-(4,5-dimethylimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane

C16H24N6O2S — CID 137422075

IUPAC[2-(4,5-dimethylimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane
SMILESCc1ncn(-c2nc(N=S(C)(C)=O)cc(N3CCOC[C@H]3C)n2)c1C
InChIInChI=1S/C16H24N6O2S/c1-11-9-24-7-6-21(11)15-8-14(20-25(4,5)23)18-16(19-15)22-10-17-12(2)13(22)3/h8,10-11H,6-7,9H2,1-5H3/t11-/m1/s1
InChIKeyBPQCOTDSBNCXJM-LLVKDONJSA-N
MW364.48 g/mol
LogP1.86
Rot. Bonds3

About [2-(4,5-dimethylimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane

[2-(4,5-dimethylimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane (PubChem CID 137422075) has the molecular formula C16H24N6O2S and a molecular weight of 364.48 g/mol. Its IUPAC name is [2-(4,5-dimethylimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name[2-(4,5-dimethylimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane
PubChem CID137422075
Molecular FormulaC16H24N6O2S
Molecular Weight364.48 g/mol
Exact Mass364.17
IUPAC Name[2-(4,5-dimethylimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane
SMILESCc1ncn(-c2nc(N=S(C)(C)=O)cc(N3CCOC[C@H]3C)n2)c1C
InChIInChI=1S/C16H24N6O2S/c1-11-9-24-7-6-21(11)15-8-14(20-25(4,5)23)18-16(19-15)22-10-17-12(2)13(22)3/h8,10-11H,6-7,9H2,1-5H3/t11-/m1/s1
InChIKeyBPQCOTDSBNCXJM-LLVKDONJSA-N
XLogP1.86
TPSA85.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(4,5-dimethylimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane?
The IUPAC name of [2-(4,5-dimethylimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane (CID 137422075) is [2-(4,5-dimethylimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane.
What is the SMILES notation for [2-(4,5-dimethylimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane?
The canonical SMILES for [2-(4,5-dimethylimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane is Cc1ncn(-c2nc(N=S(C)(C)=O)cc(N3CCOC[C@H]3C)n2)c1C.
What is the InChIKey of [2-(4,5-dimethylimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane?
The InChIKey is BPQCOTDSBNCXJM-LLVKDONJSA-N. The full InChI is InChI=1S/C16H24N6O2S/c1-11-9-24-7-6-21(11)15-8-14(20-25(4,5)23)18-16(19-15)22-10-17-12(2)13(22)3/h8,10-11H,6-7,9H2,1-5H3/t11-/m1/s1.
What are the key properties of [2-(4,5-dimethylimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane?
[2-(4,5-dimethylimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane has a molecular weight of 364.48 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,5-dimethylimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane is sourced from PubChem (CID 137422075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).