(3S)-4-[2-(1H-indol-5-yl)-6-(methylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine

C19H22N4O3S — CID 25175568

IUPAC(3S)-4-[2-(1H-indol-5-yl)-6-(methylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine
SMILESC[C@H]1COCCN1c1cc(CS(C)(=O)=O)nc(-c2ccc3[nH]ccc3c2)n1
InChIInChI=1S/C19H22N4O3S/c1-13-11-26-8-7-23(13)18-10-16(12-27(2,24)25)21-19(22-18)15-3-4-17-14(9-15)5-6-20-17/h3-6,9-10,13,20H,7-8,11-12H2,1-2H3/t13-/m0/s1
InChIKeyXMHSFTLIAYTIQQ-ZDUSSCGKSA-N
MW386.48 g/mol
LogP2.39
Rot. Bonds4

About (3S)-4-[2-(1H-indol-5-yl)-6-(methylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine

(3S)-4-[2-(1H-indol-5-yl)-6-(methylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine (PubChem CID 25175568) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is (3S)-4-[2-(1H-indol-5-yl)-6-(methylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine.

Molecular Properties

Compound Name(3S)-4-[2-(1H-indol-5-yl)-6-(methylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine
PubChem CID25175568
Molecular FormulaC19H22N4O3S
Molecular Weight386.48 g/mol
Exact Mass386.14
IUPAC Name(3S)-4-[2-(1H-indol-5-yl)-6-(methylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine
SMILESC[C@H]1COCCN1c1cc(CS(C)(=O)=O)nc(-c2ccc3[nH]ccc3c2)n1
InChIInChI=1S/C19H22N4O3S/c1-13-11-26-8-7-23(13)18-10-16(12-27(2,24)25)21-19(22-18)15-3-4-17-14(9-15)5-6-20-17/h3-6,9-10,13,20H,7-8,11-12H2,1-2H3/t13-/m0/s1
InChIKeyXMHSFTLIAYTIQQ-ZDUSSCGKSA-N
XLogP2.39
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-4-[2-(1H-indol-5-yl)-6-(methylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[2-(1H-indol-5-yl)-6-(methylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine?
The IUPAC name of (3S)-4-[2-(1H-indol-5-yl)-6-(methylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine (CID 25175568) is (3S)-4-[2-(1H-indol-5-yl)-6-(methylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine.
What is the SMILES notation for (3S)-4-[2-(1H-indol-5-yl)-6-(methylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine?
The canonical SMILES for (3S)-4-[2-(1H-indol-5-yl)-6-(methylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine is C[C@H]1COCCN1c1cc(CS(C)(=O)=O)nc(-c2ccc3[nH]ccc3c2)n1.
What is the InChIKey of (3S)-4-[2-(1H-indol-5-yl)-6-(methylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine?
The InChIKey is XMHSFTLIAYTIQQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H22N4O3S/c1-13-11-26-8-7-23(13)18-10-16(12-27(2,24)25)21-19(22-18)15-3-4-17-14(9-15)5-6-20-17/h3-6,9-10,13,20H,7-8,11-12H2,1-2H3/t13-/m0/s1.
What are the key properties of (3S)-4-[2-(1H-indol-5-yl)-6-(methylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine?
(3S)-4-[2-(1H-indol-5-yl)-6-(methylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine has a molecular weight of 386.48 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[2-(1H-indol-5-yl)-6-(methylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine is sourced from PubChem (CID 25175568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).