(2R,6S)-2,6-dimethyl-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]morpholine

C17H28N4O4S — CID 68506449

IUPAC(2R,6S)-2,6-dimethyl-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]morpholine
SMILESC[C@@H]1CN(c2nc(CS(C)(=O)=O)cc(N3CCOC[C@@H]3C)n2)C[C@H](C)O1
InChIInChI=1S/C17H28N4O4S/c1-12-10-24-6-5-21(12)16-7-15(11-26(4,22)23)18-17(19-16)20-8-13(2)25-14(3)9-20/h7,12-14H,5-6,8-11H2,1-4H3/t12-,13-,14+/m0/s1
InChIKeyHASLRJOMHSGVSA-MELADBBJSA-N
MW384.50 g/mol
LogP0.86
Rot. Bonds4

About (2R,6S)-2,6-dimethyl-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]morpholine

(2R,6S)-2,6-dimethyl-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]morpholine (PubChem CID 68506449) has the molecular formula C17H28N4O4S and a molecular weight of 384.50 g/mol. Its IUPAC name is (2R,6S)-2,6-dimethyl-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]morpholine.

Molecular Properties

Compound Name(2R,6S)-2,6-dimethyl-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]morpholine
PubChem CID68506449
Molecular FormulaC17H28N4O4S
Molecular Weight384.50 g/mol
Exact Mass384.18
IUPAC Name(2R,6S)-2,6-dimethyl-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]morpholine
SMILESC[C@@H]1CN(c2nc(CS(C)(=O)=O)cc(N3CCOC[C@@H]3C)n2)C[C@H](C)O1
InChIInChI=1S/C17H28N4O4S/c1-12-10-24-6-5-21(12)16-7-15(11-26(4,22)23)18-17(19-16)20-8-13(2)25-14(3)9-20/h7,12-14H,5-6,8-11H2,1-4H3/t12-,13-,14+/m0/s1
InChIKeyHASLRJOMHSGVSA-MELADBBJSA-N
XLogP0.86
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]-1H-indol-3-amine
CID 70273310
4-[6-chloro-5-methyl-4-(methylsulfonylmethyl)-2-pyridinyl]-3-methylmorpholine
CID 175431914
(3R)-4-[6-chloro-5-methyl-4-(methylsulfonylmethyl)-2-pyridinyl]-3-methylmorpholine
CID 166928268
1-[2-fluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-methylurea
CID 24804328
(3S)-4-[6-(ethylsulfonylmethyl)-2-phenylpyrimidin-4-yl]-3-methylmorpholine
CID 141203713
(3S)-4-[2-chloro-6-(prop-1-en-2-ylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine
CID 89053604
imino-methyl-[2-[6-[(3R)-3-methylmorpholin-4-yl]-2-morpholin-4-ylpyrimidin-4-yl]propan-2-yl]-oxo-λ6-sulfane
CID 166756320
6-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]-1H-indole-3-carbonitrile
CID 59477191
1-[2-fluoro-4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-propan-2-ylurea
CID 24804495
1-ethyl-3-[3-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea
CID 57427636
4-[4-chloro-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-3-methylmorpholine
CID 123801845
1-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]piperidin-4-amine
CID 57427723

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-2,6-dimethyl-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]morpholine?
The IUPAC name of (2R,6S)-2,6-dimethyl-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]morpholine (CID 68506449) is (2R,6S)-2,6-dimethyl-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]morpholine.
What is the SMILES notation for (2R,6S)-2,6-dimethyl-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]morpholine?
The canonical SMILES for (2R,6S)-2,6-dimethyl-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]morpholine is C[C@@H]1CN(c2nc(CS(C)(=O)=O)cc(N3CCOC[C@@H]3C)n2)C[C@H](C)O1.
What is the InChIKey of (2R,6S)-2,6-dimethyl-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]morpholine?
The InChIKey is HASLRJOMHSGVSA-MELADBBJSA-N. The full InChI is InChI=1S/C17H28N4O4S/c1-12-10-24-6-5-21(12)16-7-15(11-26(4,22)23)18-17(19-16)20-8-13(2)25-14(3)9-20/h7,12-14H,5-6,8-11H2,1-4H3/t12-,13-,14+/m0/s1.
What are the key properties of (2R,6S)-2,6-dimethyl-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]morpholine?
(2R,6S)-2,6-dimethyl-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]morpholine has a molecular weight of 384.50 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-2,6-dimethyl-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]morpholine is sourced from PubChem (CID 68506449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).