(2R)-2-methyl-2-[6-[(3R)-3-methylmorpholin-4-yl]-2-(2-methyl-4-pyridinyl)pyrimidin-4-yl]thiolane 1,1-dioxide

C20H26N4O3S — CID 160652571

IUPAC(2R)-2-methyl-2-[6-[(3R)-3-methylmorpholin-4-yl]-2-(2-methyl-4-pyridinyl)pyrimidin-4-yl]thiolane 1,1-dioxide
SMILESCc1cc(-c2nc(N3CCOC[C@H]3C)cc([C@@]3(C)CCCS3(=O)=O)n2)ccn1
InChIInChI=1S/C20H26N4O3S/c1-14-11-16(5-7-21-14)19-22-17(20(3)6-4-10-28(20,25)26)12-18(23-19)24-8-9-27-13-15(24)2/h5,7,11-12,15H,4,6,8-10,13H2,1-3H3/t15-,20-/m1/s1
InChIKeyKQEGZXTWKKEAOT-FOIQADDNSA-N
MW402.52 g/mol
LogP2.50
Rot. Bonds3

About (2R)-2-methyl-2-[6-[(3R)-3-methylmorpholin-4-yl]-2-(2-methyl-4-pyridinyl)pyrimidin-4-yl]thiolane 1,1-dioxide

(2R)-2-methyl-2-[6-[(3R)-3-methylmorpholin-4-yl]-2-(2-methyl-4-pyridinyl)pyrimidin-4-yl]thiolane 1,1-dioxide (PubChem CID 160652571) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is (2R)-2-methyl-2-[6-[(3R)-3-methylmorpholin-4-yl]-2-(2-methyl-4-pyridinyl)pyrimidin-4-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(2R)-2-methyl-2-[6-[(3R)-3-methylmorpholin-4-yl]-2-(2-methyl-4-pyridinyl)pyrimidin-4-yl]thiolane 1,1-dioxide
PubChem CID160652571
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Name(2R)-2-methyl-2-[6-[(3R)-3-methylmorpholin-4-yl]-2-(2-methyl-4-pyridinyl)pyrimidin-4-yl]thiolane 1,1-dioxide
SMILESCc1cc(-c2nc(N3CCOC[C@H]3C)cc([C@@]3(C)CCCS3(=O)=O)n2)ccn1
InChIInChI=1S/C20H26N4O3S/c1-14-11-16(5-7-21-14)19-22-17(20(3)6-4-10-28(20,25)26)12-18(23-19)24-8-9-27-13-15(24)2/h5,7,11-12,15H,4,6,8-10,13H2,1-3H3/t15-,20-/m1/s1
InChIKeyKQEGZXTWKKEAOT-FOIQADDNSA-N
XLogP2.50
TPSA85.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-methyl-2-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]thiolane 1,1-dioxide
CID 137498405
2-[2-(6-chloro-2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]-2-methylthiolane 1,1-dioxide
CID 137498370
2-[2-(2-ethoxy-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-2-methylthiolane 1,1-dioxide
CID 159878955
(3R)-3-methyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(4-nitrophenyl)pyrimidin-4-yl]morpholine
CID 68761442
4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]pyridin-2-amine
CID 137417679
imino-methyl-[1-[6-[(3S)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane
CID 119081226
1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]-3-(2-methylpropyl)urea
CID 68956923
[4-[4-[1-(2-chloro-4-cyanophenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamic acid
CID 68953365
1-cyclopropyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]urea
CID 68843524
1-[4-[4-(1-cyclopentylsulfonylcyclopropyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-propylurea
CID 68955563
3-[1-[2-(4-aminophenyl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]cyclopropyl]sulfanylpropan-1-ol
CID 143741921
[4-[4-[1-(2,6-difluorophenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamic acid
CID 68951133

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-2-[6-[(3R)-3-methylmorpholin-4-yl]-2-(2-methyl-4-pyridinyl)pyrimidin-4-yl]thiolane 1,1-dioxide?
The IUPAC name of (2R)-2-methyl-2-[6-[(3R)-3-methylmorpholin-4-yl]-2-(2-methyl-4-pyridinyl)pyrimidin-4-yl]thiolane 1,1-dioxide (CID 160652571) is (2R)-2-methyl-2-[6-[(3R)-3-methylmorpholin-4-yl]-2-(2-methyl-4-pyridinyl)pyrimidin-4-yl]thiolane 1,1-dioxide.
What is the SMILES notation for (2R)-2-methyl-2-[6-[(3R)-3-methylmorpholin-4-yl]-2-(2-methyl-4-pyridinyl)pyrimidin-4-yl]thiolane 1,1-dioxide?
The canonical SMILES for (2R)-2-methyl-2-[6-[(3R)-3-methylmorpholin-4-yl]-2-(2-methyl-4-pyridinyl)pyrimidin-4-yl]thiolane 1,1-dioxide is Cc1cc(-c2nc(N3CCOC[C@H]3C)cc([C@@]3(C)CCCS3(=O)=O)n2)ccn1.
What is the InChIKey of (2R)-2-methyl-2-[6-[(3R)-3-methylmorpholin-4-yl]-2-(2-methyl-4-pyridinyl)pyrimidin-4-yl]thiolane 1,1-dioxide?
The InChIKey is KQEGZXTWKKEAOT-FOIQADDNSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-14-11-16(5-7-21-14)19-22-17(20(3)6-4-10-28(20,25)26)12-18(23-19)24-8-9-27-13-15(24)2/h5,7,11-12,15H,4,6,8-10,13H2,1-3H3/t15-,20-/m1/s1.
What are the key properties of (2R)-2-methyl-2-[6-[(3R)-3-methylmorpholin-4-yl]-2-(2-methyl-4-pyridinyl)pyrimidin-4-yl]thiolane 1,1-dioxide?
(2R)-2-methyl-2-[6-[(3R)-3-methylmorpholin-4-yl]-2-(2-methyl-4-pyridinyl)pyrimidin-4-yl]thiolane 1,1-dioxide has a molecular weight of 402.52 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-2-[6-[(3R)-3-methylmorpholin-4-yl]-2-(2-methyl-4-pyridinyl)pyrimidin-4-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 160652571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).