1-methyl-3-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]urea

C22H24N6O2S — CID 53329143

IUPAC1-methyl-3-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]urea
SMILESCNC(=O)Nc1ccc(-c2nc(-c3ccncc3)c(SC)c(N3CCOCC3)n2)cc1
InChIInChI=1S/C22H24N6O2S/c1-23-22(29)25-17-5-3-16(4-6-17)20-26-18(15-7-9-24-10-8-15)19(31-2)21(27-20)28-11-13-30-14-12-28/h3-10H,11-14H2,1-2H3,(H2,23,25,29)
InChIKeyAZGWIUFPBLBXPT-UHFFFAOYSA-N
MW436.54 g/mol
LogP3.52
Rot. Bonds5

About 1-methyl-3-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]urea

1-methyl-3-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]urea (PubChem CID 53329143) has the molecular formula C22H24N6O2S and a molecular weight of 436.54 g/mol. Its IUPAC name is 1-methyl-3-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-methyl-3-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]urea
PubChem CID53329143
Molecular FormulaC22H24N6O2S
Molecular Weight436.54 g/mol
Exact Mass436.17
IUPAC Name1-methyl-3-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]urea
SMILESCNC(=O)Nc1ccc(-c2nc(-c3ccncc3)c(SC)c(N3CCOCC3)n2)cc1
InChIInChI=1S/C22H24N6O2S/c1-23-22(29)25-17-5-3-16(4-6-17)20-26-18(15-7-9-24-10-8-15)19(31-2)21(27-20)28-11-13-30-14-12-28/h3-10H,11-14H2,1-2H3,(H2,23,25,29)
InChIKeyAZGWIUFPBLBXPT-UHFFFAOYSA-N
XLogP3.52
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]urea?
The IUPAC name of 1-methyl-3-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]urea (CID 53329143) is 1-methyl-3-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]urea.
What is the SMILES notation for 1-methyl-3-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]urea?
The canonical SMILES for 1-methyl-3-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]urea is CNC(=O)Nc1ccc(-c2nc(-c3ccncc3)c(SC)c(N3CCOCC3)n2)cc1.
What is the InChIKey of 1-methyl-3-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]urea?
The InChIKey is AZGWIUFPBLBXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2S/c1-23-22(29)25-17-5-3-16(4-6-17)20-26-18(15-7-9-24-10-8-15)19(31-2)21(27-20)28-11-13-30-14-12-28/h3-10H,11-14H2,1-2H3,(H2,23,25,29).
What are the key properties of 1-methyl-3-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]urea?
1-methyl-3-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]urea has a molecular weight of 436.54 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]urea is sourced from PubChem (CID 53329143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).