4-[2-(1H-indol-7-yl)-6-(methylsulfonylmethyl)pyrimidin-4-yl]morpholine

C18H20N4O3S — CID 71584053

IUPAC4-[2-(1H-indol-7-yl)-6-(methylsulfonylmethyl)pyrimidin-4-yl]morpholine
SMILESCS(=O)(=O)Cc1cc(N2CCOCC2)nc(-c2cccc3cc[nH]c23)n1
InChIInChI=1S/C18H20N4O3S/c1-26(23,24)12-14-11-16(22-7-9-25-10-8-22)21-18(20-14)15-4-2-3-13-5-6-19-17(13)15/h2-6,11,19H,7-10,12H2,1H3
InChIKeyPIPOUPBWXJODLO-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.01
Rot. Bonds4

About 4-[2-(1H-indol-7-yl)-6-(methylsulfonylmethyl)pyrimidin-4-yl]morpholine

4-[2-(1H-indol-7-yl)-6-(methylsulfonylmethyl)pyrimidin-4-yl]morpholine (PubChem CID 71584053) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is 4-[2-(1H-indol-7-yl)-6-(methylsulfonylmethyl)pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name4-[2-(1H-indol-7-yl)-6-(methylsulfonylmethyl)pyrimidin-4-yl]morpholine
PubChem CID71584053
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC Name4-[2-(1H-indol-7-yl)-6-(methylsulfonylmethyl)pyrimidin-4-yl]morpholine
SMILESCS(=O)(=O)Cc1cc(N2CCOCC2)nc(-c2cccc3cc[nH]c23)n1
InChIInChI=1S/C18H20N4O3S/c1-26(23,24)12-14-11-16(22-7-9-25-10-8-22)21-18(20-14)15-4-2-3-13-5-6-19-17(13)15/h2-6,11,19H,7-10,12H2,1H3
InChIKeyPIPOUPBWXJODLO-UHFFFAOYSA-N
XLogP2.01
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-4-(2-(1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl)-3-methylmorpholine
CID 46244454
Nvs-cecr2-1
CID 117072550
Avitriptan
CID 133081
Ceralasertib
CID 121596701
Ceralasertib
CID 54761306
Trans-4-[(4-{4-[4-(Methylsulfonyl)piperidin-1-Yl]-1h-Indol-1-Yl}pyrimidin-2-Yl)amino]cyclohexanol
CID 50943669
N-(3-{[(5-Cyano-2-Phenyl-1h-Pyrrolo[2,3-B]pyridin-4-Yl)amino]methyl}pyridin-2-Yl)-N-Methylmethanesulfonamide
CID 71277531
(3R)-3-methyl-4-[1-[(1R)-1-methylsulfonylethyl]-6-(1H-pyrrolo[2,3-c]pyridin-4-yl)imidazo[4,5-c]pyridin-4-yl]morpholine
CID 118720885
US10392376, Example 1
CID 137417618
US10392376, Example 46a
CID 137422694
US11434233, Example 46b
CID 145766625
5-[4-(Methylsulfonylmethyl)-6-morpholin-4-yl-pyrimidin-2-yl]-1h-indole
CID 23585071

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1H-indol-7-yl)-6-(methylsulfonylmethyl)pyrimidin-4-yl]morpholine?
The IUPAC name of 4-[2-(1H-indol-7-yl)-6-(methylsulfonylmethyl)pyrimidin-4-yl]morpholine (CID 71584053) is 4-[2-(1H-indol-7-yl)-6-(methylsulfonylmethyl)pyrimidin-4-yl]morpholine.
What is the SMILES notation for 4-[2-(1H-indol-7-yl)-6-(methylsulfonylmethyl)pyrimidin-4-yl]morpholine?
The canonical SMILES for 4-[2-(1H-indol-7-yl)-6-(methylsulfonylmethyl)pyrimidin-4-yl]morpholine is CS(=O)(=O)Cc1cc(N2CCOCC2)nc(-c2cccc3cc[nH]c23)n1.
What is the InChIKey of 4-[2-(1H-indol-7-yl)-6-(methylsulfonylmethyl)pyrimidin-4-yl]morpholine?
The InChIKey is PIPOUPBWXJODLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-26(23,24)12-14-11-16(22-7-9-25-10-8-22)21-18(20-14)15-4-2-3-13-5-6-19-17(13)15/h2-6,11,19H,7-10,12H2,1H3.
What are the key properties of 4-[2-(1H-indol-7-yl)-6-(methylsulfonylmethyl)pyrimidin-4-yl]morpholine?
4-[2-(1H-indol-7-yl)-6-(methylsulfonylmethyl)pyrimidin-4-yl]morpholine has a molecular weight of 372.45 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1H-indol-7-yl)-6-(methylsulfonylmethyl)pyrimidin-4-yl]morpholine is sourced from PubChem (CID 71584053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).