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

C19H25N5O4S — CID 24805152

IUPAC1-ethyl-3-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc(CS(C)(=O)=O)cc(N3CCOCC3)n2)cc1
InChIInChI=1S/C19H25N5O4S/c1-3-20-19(25)22-15-6-4-14(5-7-15)18-21-16(13-29(2,26)27)12-17(23-18)24-8-10-28-11-9-24/h4-7,12H,3,8-11,13H2,1-2H3,(H2,20,22,25)
InChIKeySQABLTLUVYXNAO-UHFFFAOYSA-N
MW419.51 g/mol
LogP1.67
Rot. Bonds6

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

1-ethyl-3-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea (PubChem CID 24805152) has the molecular formula C19H25N5O4S and a molecular weight of 419.51 g/mol. Its IUPAC name is 1-ethyl-3-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea
PubChem CID24805152
Molecular FormulaC19H25N5O4S
Molecular Weight419.51 g/mol
Exact Mass419.16
IUPAC Name1-ethyl-3-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc(CS(C)(=O)=O)cc(N3CCOCC3)n2)cc1
InChIInChI=1S/C19H25N5O4S/c1-3-20-19(25)22-15-6-4-14(5-7-15)18-21-16(13-29(2,26)27)12-17(23-18)24-8-10-28-11-9-24/h4-7,12H,3,8-11,13H2,1-2H3,(H2,20,22,25)
InChIKeySQABLTLUVYXNAO-UHFFFAOYSA-N
XLogP1.67
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 51.67
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-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea?
The IUPAC name of 1-ethyl-3-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea (CID 24805152) is 1-ethyl-3-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea.
What is the SMILES notation for 1-ethyl-3-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea?
The canonical SMILES for 1-ethyl-3-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea is CCNC(=O)Nc1ccc(-c2nc(CS(C)(=O)=O)cc(N3CCOCC3)n2)cc1.
What is the InChIKey of 1-ethyl-3-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea?
The InChIKey is SQABLTLUVYXNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O4S/c1-3-20-19(25)22-15-6-4-14(5-7-15)18-21-16(13-29(2,26)27)12-17(23-18)24-8-10-28-11-9-24/h4-7,12H,3,8-11,13H2,1-2H3,(H2,20,22,25).
What are the key properties of 1-ethyl-3-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea?
1-ethyl-3-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea has a molecular weight of 419.51 g/mol, XLogP of 1.67, 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-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 24805152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).