1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-methylurea

C17H20ClN5O2S — CID 89154441

IUPAC1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(-c2nc(Cl)c(SC)c(N3CCOCC3)n2)cc1
InChIInChI=1S/C17H20ClN5O2S/c1-19-17(24)20-12-5-3-11(4-6-12)15-21-14(18)13(26-2)16(22-15)23-7-9-25-10-8-23/h3-6H,7-10H2,1-2H3,(H2,19,20,24)
InChIKeyJBUJKZTUEXATPN-UHFFFAOYSA-N
MW393.90 g/mol
LogP3.11
Rot. Bonds4

About 1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-methylurea

1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-methylurea (PubChem CID 89154441) has the molecular formula C17H20ClN5O2S and a molecular weight of 393.90 g/mol. Its IUPAC name is 1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-methylurea.

Molecular Properties

Compound Name1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-methylurea
PubChem CID89154441
Molecular FormulaC17H20ClN5O2S
Molecular Weight393.90 g/mol
Exact Mass393.10
IUPAC Name1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(-c2nc(Cl)c(SC)c(N3CCOCC3)n2)cc1
InChIInChI=1S/C17H20ClN5O2S/c1-19-17(24)20-12-5-3-11(4-6-12)15-21-14(18)13(26-2)16(22-15)23-7-9-25-10-8-23/h3-6H,7-10H2,1-2H3,(H2,19,20,24)
InChIKeyJBUJKZTUEXATPN-UHFFFAOYSA-N
XLogP3.11
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.90
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-methylurea?
The IUPAC name of 1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-methylurea (CID 89154441) is 1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-methylurea.
What is the SMILES notation for 1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-methylurea?
The canonical SMILES for 1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-methylurea is CNC(=O)Nc1ccc(-c2nc(Cl)c(SC)c(N3CCOCC3)n2)cc1.
What is the InChIKey of 1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-methylurea?
The InChIKey is JBUJKZTUEXATPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O2S/c1-19-17(24)20-12-5-3-11(4-6-12)15-21-14(18)13(26-2)16(22-15)23-7-9-25-10-8-23/h3-6H,7-10H2,1-2H3,(H2,19,20,24).
What are the key properties of 1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-methylurea?
1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-methylurea has a molecular weight of 393.90 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-methylurea is sourced from PubChem (CID 89154441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).