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

C21H24N4O3S — CID 46244174

IUPAC4-[2-(6-methyl-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]morpholine
SMILESCc1cc(-c2nc(N3CCOCC3)cc(C3(S(C)(=O)=O)CC3)n2)c2cc[nH]c2c1
InChIInChI=1S/C21H24N4O3S/c1-14-11-16(15-3-6-22-17(15)12-14)20-23-18(21(4-5-21)29(2,26)27)13-19(24-20)25-7-9-28-10-8-25/h3,6,11-13,22H,4-5,7-10H2,1-2H3
InChIKeyNOJDPUWRXNTCAX-UHFFFAOYSA-N
MW412.52 g/mol
LogP2.80
Rot. Bonds4

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

4-[2-(6-methyl-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]morpholine (PubChem CID 46244174) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 4-[2-(6-methyl-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name4-[2-(6-methyl-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]morpholine
PubChem CID46244174
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name4-[2-(6-methyl-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]morpholine
SMILESCc1cc(-c2nc(N3CCOCC3)cc(C3(S(C)(=O)=O)CC3)n2)c2cc[nH]c2c1
InChIInChI=1S/C21H24N4O3S/c1-14-11-16(15-3-6-22-17(15)12-14)20-23-18(21(4-5-21)29(2,26)27)13-19(24-20)25-7-9-28-10-8-25/h3,6,11-13,22H,4-5,7-10H2,1-2H3
InChIKeyNOJDPUWRXNTCAX-UHFFFAOYSA-N
XLogP2.80
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-methyl-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]morpholine?
The IUPAC name of 4-[2-(6-methyl-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]morpholine (CID 46244174) is 4-[2-(6-methyl-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]morpholine.
What is the SMILES notation for 4-[2-(6-methyl-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]morpholine?
The canonical SMILES for 4-[2-(6-methyl-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]morpholine is Cc1cc(-c2nc(N3CCOCC3)cc(C3(S(C)(=O)=O)CC3)n2)c2cc[nH]c2c1.
What is the InChIKey of 4-[2-(6-methyl-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]morpholine?
The InChIKey is NOJDPUWRXNTCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-14-11-16(15-3-6-22-17(15)12-14)20-23-18(21(4-5-21)29(2,26)27)13-19(24-20)25-7-9-28-10-8-25/h3,6,11-13,22H,4-5,7-10H2,1-2H3.
What are the key properties of 4-[2-(6-methyl-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]morpholine?
4-[2-(6-methyl-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]morpholine has a molecular weight of 412.52 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-methyl-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]morpholine is sourced from PubChem (CID 46244174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).