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

C20H23N5O3S — CID 137498347

IUPAC2-[2-(benzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide
SMILESC[C@@H]1COCCN1c1cc(C2CCCS2(=O)=O)nc(-n2cnc3ccccc32)n1
InChIInChI=1S/C20H23N5O3S/c1-14-12-28-9-8-24(14)19-11-16(18-7-4-10-29(18,26)27)22-20(23-19)25-13-21-15-5-2-3-6-17(15)25/h2-3,5-6,11,13-14,18H,4,7-10,12H2,1H3/t14-,18?/m1/s1
InChIKeyYGSQGGDZGVETAO-IKJXHCRLSA-N
MW413.50 g/mol
LogP2.29
Rot. Bonds3

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

2-[2-(benzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide (PubChem CID 137498347) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is 2-[2-(benzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name2-[2-(benzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide
PubChem CID137498347
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC Name2-[2-(benzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide
SMILESC[C@@H]1COCCN1c1cc(C2CCCS2(=O)=O)nc(-n2cnc3ccccc32)n1
InChIInChI=1S/C20H23N5O3S/c1-14-12-28-9-8-24(14)19-11-16(18-7-4-10-29(18,26)27)22-20(23-19)25-13-21-15-5-2-3-6-17(15)25/h2-3,5-6,11,13-14,18H,4,7-10,12H2,1H3/t14-,18?/m1/s1
InChIKeyYGSQGGDZGVETAO-IKJXHCRLSA-N
XLogP2.29
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[2-(benzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(benzimidazol-1-yl)-6-(thiolan-2-yl)pyrimidin-4-yl]-3-methylmorpholine
CID 142533170
2-(benzimidazol-1-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-amine;methanethiol;oxetane
CID 142518114
[2-(benzimidazol-1-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane
CID 137405562
[2-(benzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-cyclopropyl-methyl-oxo-λ6-sulfane
CID 137405601
2-[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide
CID 177380499
6-chloro-4-[4-(1,1-dioxothiolan-2-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]pyridin-2-amine
CID 137498437
(2R)-2-[2-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide
CID 137498325
(2S)-2-[2-(2-methoxy-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide
CID 161359673
(2S,6R)-4-[2-(benzimidazol-1-yl)-6-[(2S,3R)-2,3-dimethylmorpholin-4-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine
CID 67550474
4-[4-chloro-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-3-methylmorpholine
CID 123801845
1-[4-[3,5-dimethyl-1-(piperidin-3-ylmethyl)pyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-methylbenzimidazol-2-amine
CID 167663045
1-[4-[1-(5-chloro-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-methylbenzimidazol-2-amine
CID 168831925

Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide?
The IUPAC name of 2-[2-(benzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide (CID 137498347) is 2-[2-(benzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 2-[2-(benzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide?
The canonical SMILES for 2-[2-(benzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide is C[C@@H]1COCCN1c1cc(C2CCCS2(=O)=O)nc(-n2cnc3ccccc32)n1.
What is the InChIKey of 2-[2-(benzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide?
The InChIKey is YGSQGGDZGVETAO-IKJXHCRLSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-14-12-28-9-8-24(14)19-11-16(18-7-4-10-29(18,26)27)22-20(23-19)25-13-21-15-5-2-3-6-17(15)25/h2-3,5-6,11,13-14,18H,4,7-10,12H2,1H3/t14-,18?/m1/s1.
What are the key properties of 2-[2-(benzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide?
2-[2-(benzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide has a molecular weight of 413.50 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 137498347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).