(3-morpholin-4-ylsulfonylphenyl)methyl 2-[methyl(pyrimidin-2-yl)amino]acetate

C18H22N4O5S — CID 30885940

IUPAC(3-morpholin-4-ylsulfonylphenyl)methyl 2-[methyl(pyrimidin-2-yl)amino]acetate
SMILESCN(CC(=O)OCc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ncccn1
InChIInChI=1S/C18H22N4O5S/c1-21(18-19-6-3-7-20-18)13-17(23)27-14-15-4-2-5-16(12-15)28(24,25)22-8-10-26-11-9-22/h2-7,12H,8-11,13-14H2,1H3
InChIKeyNOWCKRQXVCMXAZ-UHFFFAOYSA-N
MW406.46 g/mol
LogP0.68
Rot. Bonds7

About (3-morpholin-4-ylsulfonylphenyl)methyl 2-[methyl(pyrimidin-2-yl)amino]acetate

(3-morpholin-4-ylsulfonylphenyl)methyl 2-[methyl(pyrimidin-2-yl)amino]acetate (PubChem CID 30885940) has the molecular formula C18H22N4O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is (3-morpholin-4-ylsulfonylphenyl)methyl 2-[methyl(pyrimidin-2-yl)amino]acetate.

Molecular Properties

Compound Name(3-morpholin-4-ylsulfonylphenyl)methyl 2-[methyl(pyrimidin-2-yl)amino]acetate
PubChem CID30885940
Molecular FormulaC18H22N4O5S
Molecular Weight406.46 g/mol
Exact Mass406.13
IUPAC Name(3-morpholin-4-ylsulfonylphenyl)methyl 2-[methyl(pyrimidin-2-yl)amino]acetate
SMILESCN(CC(=O)OCc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ncccn1
InChIInChI=1S/C18H22N4O5S/c1-21(18-19-6-3-7-20-18)13-17(23)27-14-15-4-2-5-16(12-15)28(24,25)22-8-10-26-11-9-22/h2-7,12H,8-11,13-14H2,1H3
InChIKeyNOWCKRQXVCMXAZ-UHFFFAOYSA-N
XLogP0.68
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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(3-morpholin-4-ylsulfonylphenyl)methyl 4-methylbenzoate
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Frequently Asked Questions

What is the IUPAC name of (3-morpholin-4-ylsulfonylphenyl)methyl 2-[methyl(pyrimidin-2-yl)amino]acetate?
The IUPAC name of (3-morpholin-4-ylsulfonylphenyl)methyl 2-[methyl(pyrimidin-2-yl)amino]acetate (CID 30885940) is (3-morpholin-4-ylsulfonylphenyl)methyl 2-[methyl(pyrimidin-2-yl)amino]acetate.
What is the SMILES notation for (3-morpholin-4-ylsulfonylphenyl)methyl 2-[methyl(pyrimidin-2-yl)amino]acetate?
The canonical SMILES for (3-morpholin-4-ylsulfonylphenyl)methyl 2-[methyl(pyrimidin-2-yl)amino]acetate is CN(CC(=O)OCc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ncccn1.
What is the InChIKey of (3-morpholin-4-ylsulfonylphenyl)methyl 2-[methyl(pyrimidin-2-yl)amino]acetate?
The InChIKey is NOWCKRQXVCMXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5S/c1-21(18-19-6-3-7-20-18)13-17(23)27-14-15-4-2-5-16(12-15)28(24,25)22-8-10-26-11-9-22/h2-7,12H,8-11,13-14H2,1H3.
What are the key properties of (3-morpholin-4-ylsulfonylphenyl)methyl 2-[methyl(pyrimidin-2-yl)amino]acetate?
(3-morpholin-4-ylsulfonylphenyl)methyl 2-[methyl(pyrimidin-2-yl)amino]acetate has a molecular weight of 406.46 g/mol, XLogP of 0.68, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-morpholin-4-ylsulfonylphenyl)methyl 2-[methyl(pyrimidin-2-yl)amino]acetate is sourced from PubChem (CID 30885940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).