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

C21H22N6O2S — CID 53329144

IUPAC1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-4-ylurea
SMILESCSc1cnc(-c2ccc(NC(=O)Nc3ccncc3)cc2)nc1N1CCOCC1
InChIInChI=1S/C21H22N6O2S/c1-30-18-14-23-19(26-20(18)27-10-12-29-13-11-27)15-2-4-16(5-3-15)24-21(28)25-17-6-8-22-9-7-17/h2-9,14H,10-13H2,1H3,(H2,22,24,25,28)
InChIKeyUHLOFOLYVLPASJ-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.74
Rot. Bonds5

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

1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-4-ylurea (PubChem CID 53329144) has the molecular formula C21H22N6O2S and a molecular weight of 422.51 g/mol. Its IUPAC name is 1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-4-ylurea.

Molecular Properties

Compound Name1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-4-ylurea
PubChem CID53329144
Molecular FormulaC21H22N6O2S
Molecular Weight422.51 g/mol
Exact Mass422.15
IUPAC Name1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-4-ylurea
SMILESCSc1cnc(-c2ccc(NC(=O)Nc3ccncc3)cc2)nc1N1CCOCC1
InChIInChI=1S/C21H22N6O2S/c1-30-18-14-23-19(26-20(18)27-10-12-29-13-11-27)15-2-4-16(5-3-15)24-21(28)25-17-6-8-22-9-7-17/h2-9,14H,10-13H2,1H3,(H2,22,24,25,28)
InChIKeyUHLOFOLYVLPASJ-UHFFFAOYSA-N
XLogP3.74
TPSA92.27 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 ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-4-ylurea?
The IUPAC name of 1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-4-ylurea (CID 53329144) is 1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-4-ylurea.
What is the SMILES notation for 1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-4-ylurea?
The canonical SMILES for 1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-4-ylurea is CSc1cnc(-c2ccc(NC(=O)Nc3ccncc3)cc2)nc1N1CCOCC1.
What is the InChIKey of 1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-4-ylurea?
The InChIKey is UHLOFOLYVLPASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2S/c1-30-18-14-23-19(26-20(18)27-10-12-29-13-11-27)15-2-4-16(5-3-15)24-21(28)25-17-6-8-22-9-7-17/h2-9,14H,10-13H2,1H3,(H2,22,24,25,28).
What are the key properties of 1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-4-ylurea?
1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-4-ylurea has a molecular weight of 422.51 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-4-ylurea is sourced from PubChem (CID 53329144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).