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

C21H22N6O2S — CID 67297606

IUPAC[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]urea
SMILESCSc1c(-c2ccncc2)nc(-c2ccc(NC(N)=O)cc2)nc1N1CCOCC1
InChIInChI=1S/C21H22N6O2S/c1-30-18-17(14-6-8-23-9-7-14)25-19(26-20(18)27-10-12-29-13-11-27)15-2-4-16(5-3-15)24-21(22)28/h2-9H,10-13H2,1H3,(H3,22,24,28)
InChIKeyQMVXDGGGUIHKGT-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.25
Rot. Bonds5

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

[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]urea (PubChem CID 67297606) has the molecular formula C21H22N6O2S and a molecular weight of 422.51 g/mol. Its IUPAC name is [4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]urea.

Molecular Properties

Compound Name[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]urea
PubChem CID67297606
Molecular FormulaC21H22N6O2S
Molecular Weight422.51 g/mol
Exact Mass422.15
IUPAC Name[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]urea
SMILESCSc1c(-c2ccncc2)nc(-c2ccc(NC(N)=O)cc2)nc1N1CCOCC1
InChIInChI=1S/C21H22N6O2S/c1-30-18-17(14-6-8-23-9-7-14)25-19(26-20(18)27-10-12-29-13-11-27)15-2-4-16(5-3-15)24-21(22)28/h2-9H,10-13H2,1H3,(H3,22,24,28)
InChIKeyQMVXDGGGUIHKGT-UHFFFAOYSA-N
XLogP3.25
TPSA106.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]urea?
The IUPAC name of [4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]urea (CID 67297606) is [4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]urea.
What is the SMILES notation for [4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]urea?
The canonical SMILES for [4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]urea is CSc1c(-c2ccncc2)nc(-c2ccc(NC(N)=O)cc2)nc1N1CCOCC1.
What is the InChIKey of [4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]urea?
The InChIKey is QMVXDGGGUIHKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2S/c1-30-18-17(14-6-8-23-9-7-14)25-19(26-20(18)27-10-12-29-13-11-27)15-2-4-16(5-3-15)24-21(22)28/h2-9H,10-13H2,1H3,(H3,22,24,28).
What are the key properties of [4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]urea?
[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]urea has a molecular weight of 422.51 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]urea is sourced from PubChem (CID 67297606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).