dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-pyridin-3-ylpyrimidin-4-yl]imino-oxo-λ6-sulfane

C16H21N5O2S — CID 137417928

IUPACdimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-pyridin-3-ylpyrimidin-4-yl]imino-oxo-λ6-sulfane
SMILESC[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-c2cccnc2)n1
InChIInChI=1S/C16H21N5O2S/c1-12-11-23-8-7-21(12)15-9-14(20-24(2,3)22)18-16(19-15)13-5-4-6-17-10-13/h4-6,9-10,12H,7-8,11H2,1-3H3/t12-/m1/s1
InChIKeyXYBKTHIXZDUGRN-GFCCVEGCSA-N
MW347.44 g/mol
LogP2.12
Rot. Bonds3

About dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-pyridin-3-ylpyrimidin-4-yl]imino-oxo-λ6-sulfane

dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-pyridin-3-ylpyrimidin-4-yl]imino-oxo-λ6-sulfane (PubChem CID 137417928) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-pyridin-3-ylpyrimidin-4-yl]imino-oxo-λ6-sulfane.

Molecular Properties

Compound Namedimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-pyridin-3-ylpyrimidin-4-yl]imino-oxo-λ6-sulfane
PubChem CID137417928
Molecular FormulaC16H21N5O2S
Molecular Weight347.44 g/mol
Exact Mass347.14
IUPAC Namedimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-pyridin-3-ylpyrimidin-4-yl]imino-oxo-λ6-sulfane
SMILESC[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-c2cccnc2)n1
InChIInChI=1S/C16H21N5O2S/c1-12-11-23-8-7-21(12)15-9-14(20-24(2,3)22)18-16(19-15)13-5-4-6-17-10-13/h4-6,9-10,12H,7-8,11H2,1-3H3/t12-/m1/s1
InChIKeyXYBKTHIXZDUGRN-GFCCVEGCSA-N
XLogP2.12
TPSA80.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-pyridin-3-ylpyrimidin-4-yl]imino-oxo-λ6-sulfane?
The IUPAC name of dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-pyridin-3-ylpyrimidin-4-yl]imino-oxo-λ6-sulfane (CID 137417928) is dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-pyridin-3-ylpyrimidin-4-yl]imino-oxo-λ6-sulfane.
What is the SMILES notation for dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-pyridin-3-ylpyrimidin-4-yl]imino-oxo-λ6-sulfane?
The canonical SMILES for dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-pyridin-3-ylpyrimidin-4-yl]imino-oxo-λ6-sulfane is C[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-c2cccnc2)n1.
What is the InChIKey of dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-pyridin-3-ylpyrimidin-4-yl]imino-oxo-λ6-sulfane?
The InChIKey is XYBKTHIXZDUGRN-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H21N5O2S/c1-12-11-23-8-7-21(12)15-9-14(20-24(2,3)22)18-16(19-15)13-5-4-6-17-10-13/h4-6,9-10,12H,7-8,11H2,1-3H3/t12-/m1/s1.
What are the key properties of dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-pyridin-3-ylpyrimidin-4-yl]imino-oxo-λ6-sulfane?
dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-pyridin-3-ylpyrimidin-4-yl]imino-oxo-λ6-sulfane has a molecular weight of 347.44 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-pyridin-3-ylpyrimidin-4-yl]imino-oxo-λ6-sulfane is sourced from PubChem (CID 137417928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).