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

C14H20N6O2S — CID 137417677

IUPAC[2-imidazol-1-yl-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane
SMILESC[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-n2ccnc2)n1
InChIInChI=1S/C14H20N6O2S/c1-11-9-22-7-6-20(11)13-8-12(18-23(2,3)21)16-14(17-13)19-5-4-15-10-19/h4-5,8,10-11H,6-7,9H2,1-3H3/t11-/m1/s1
InChIKeyRSXAOLHSBWCGJD-LLVKDONJSA-N
MW336.42 g/mol
LogP1.25
Rot. Bonds3

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

[2-imidazol-1-yl-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane (PubChem CID 137417677) has the molecular formula C14H20N6O2S and a molecular weight of 336.42 g/mol. Its IUPAC name is [2-imidazol-1-yl-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name[2-imidazol-1-yl-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane
PubChem CID137417677
Molecular FormulaC14H20N6O2S
Molecular Weight336.42 g/mol
Exact Mass336.14
IUPAC Name[2-imidazol-1-yl-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane
SMILESC[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-n2ccnc2)n1
InChIInChI=1S/C14H20N6O2S/c1-11-9-22-7-6-20(11)13-8-12(18-23(2,3)21)16-14(17-13)19-5-4-15-10-19/h4-5,8,10-11H,6-7,9H2,1-3H3/t11-/m1/s1
InChIKeyRSXAOLHSBWCGJD-LLVKDONJSA-N
XLogP1.25
TPSA85.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-imidazol-1-yl-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane?
The IUPAC name of [2-imidazol-1-yl-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane (CID 137417677) is [2-imidazol-1-yl-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane.
What is the SMILES notation for [2-imidazol-1-yl-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane?
The canonical SMILES for [2-imidazol-1-yl-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane is C[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-n2ccnc2)n1.
What is the InChIKey of [2-imidazol-1-yl-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane?
The InChIKey is RSXAOLHSBWCGJD-LLVKDONJSA-N. The full InChI is InChI=1S/C14H20N6O2S/c1-11-9-22-7-6-20(11)13-8-12(18-23(2,3)21)16-14(17-13)19-5-4-15-10-19/h4-5,8,10-11H,6-7,9H2,1-3H3/t11-/m1/s1.
What are the key properties of [2-imidazol-1-yl-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane?
[2-imidazol-1-yl-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane has a molecular weight of 336.42 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-imidazol-1-yl-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane is sourced from PubChem (CID 137417677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).