4-[2-(6-methoxy-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]morpholine

C21H24N4O4S — CID 46244255

IUPAC4-[2-(6-methoxy-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]morpholine
SMILESCOc1cc(-c2nc(N3CCOCC3)cc(C3(S(C)(=O)=O)CC3)n2)c2cc[nH]c2c1
InChIInChI=1S/C21H24N4O4S/c1-28-14-11-16(15-3-6-22-17(15)12-14)20-23-18(21(4-5-21)30(2,26)27)13-19(24-20)25-7-9-29-10-8-25/h3,6,11-13,22H,4-5,7-10H2,1-2H3
InChIKeyIORLBXCLALTTBB-UHFFFAOYSA-N
MW428.51 g/mol
LogP2.50
Rot. Bonds5

About 4-[2-(6-methoxy-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]morpholine

4-[2-(6-methoxy-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]morpholine (PubChem CID 46244255) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is 4-[2-(6-methoxy-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name4-[2-(6-methoxy-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]morpholine
PubChem CID46244255
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name4-[2-(6-methoxy-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]morpholine
SMILESCOc1cc(-c2nc(N3CCOCC3)cc(C3(S(C)(=O)=O)CC3)n2)c2cc[nH]c2c1
InChIInChI=1S/C21H24N4O4S/c1-28-14-11-16(15-3-6-22-17(15)12-14)20-23-18(21(4-5-21)30(2,26)27)13-19(24-20)25-7-9-29-10-8-25/h3,6,11-13,22H,4-5,7-10H2,1-2H3
InChIKeyIORLBXCLALTTBB-UHFFFAOYSA-N
XLogP2.50
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-methoxy-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]morpholine?
The IUPAC name of 4-[2-(6-methoxy-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]morpholine (CID 46244255) is 4-[2-(6-methoxy-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]morpholine.
What is the SMILES notation for 4-[2-(6-methoxy-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]morpholine?
The canonical SMILES for 4-[2-(6-methoxy-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]morpholine is COc1cc(-c2nc(N3CCOCC3)cc(C3(S(C)(=O)=O)CC3)n2)c2cc[nH]c2c1.
What is the InChIKey of 4-[2-(6-methoxy-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]morpholine?
The InChIKey is IORLBXCLALTTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-28-14-11-16(15-3-6-22-17(15)12-14)20-23-18(21(4-5-21)30(2,26)27)13-19(24-20)25-7-9-29-10-8-25/h3,6,11-13,22H,4-5,7-10H2,1-2H3.
What are the key properties of 4-[2-(6-methoxy-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]morpholine?
4-[2-(6-methoxy-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]morpholine has a molecular weight of 428.51 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-methoxy-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]morpholine is sourced from PubChem (CID 46244255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).