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

C23H26N6O2S — CID 53329324

IUPAC1-ethyl-3-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc(-c3ccncc3)c(SC)c(N3CCOCC3)n2)cc1
InChIInChI=1S/C23H26N6O2S/c1-3-25-23(30)26-18-6-4-17(5-7-18)21-27-19(16-8-10-24-11-9-16)20(32-2)22(28-21)29-12-14-31-15-13-29/h4-11H,3,12-15H2,1-2H3,(H2,25,26,30)
InChIKeyFHGYEYAVCXNZFJ-UHFFFAOYSA-N
MW450.57 g/mol
LogP3.91
Rot. Bonds6

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

1-ethyl-3-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]urea (PubChem CID 53329324) has the molecular formula C23H26N6O2S and a molecular weight of 450.57 g/mol. Its IUPAC name is 1-ethyl-3-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]urea
PubChem CID53329324
Molecular FormulaC23H26N6O2S
Molecular Weight450.57 g/mol
Exact Mass450.18
IUPAC Name1-ethyl-3-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc(-c3ccncc3)c(SC)c(N3CCOCC3)n2)cc1
InChIInChI=1S/C23H26N6O2S/c1-3-25-23(30)26-18-6-4-17(5-7-18)21-27-19(16-8-10-24-11-9-16)20(32-2)22(28-21)29-12-14-31-15-13-29/h4-11H,3,12-15H2,1-2H3,(H2,25,26,30)
InChIKeyFHGYEYAVCXNZFJ-UHFFFAOYSA-N
XLogP3.91
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]urea?
The IUPAC name of 1-ethyl-3-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]urea (CID 53329324) is 1-ethyl-3-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]urea.
What is the SMILES notation for 1-ethyl-3-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]urea?
The canonical SMILES for 1-ethyl-3-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]urea is CCNC(=O)Nc1ccc(-c2nc(-c3ccncc3)c(SC)c(N3CCOCC3)n2)cc1.
What is the InChIKey of 1-ethyl-3-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]urea?
The InChIKey is FHGYEYAVCXNZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2S/c1-3-25-23(30)26-18-6-4-17(5-7-18)21-27-19(16-8-10-24-11-9-16)20(32-2)22(28-21)29-12-14-31-15-13-29/h4-11H,3,12-15H2,1-2H3,(H2,25,26,30).
What are the key properties of 1-ethyl-3-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]urea?
1-ethyl-3-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]urea has a molecular weight of 450.57 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]urea is sourced from PubChem (CID 53329324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).