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

C18H22ClN5O2S — CID 89182954

IUPAC1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(-c2nc(Cl)c(SC)c(N3CCOCC3)n2)cc1
InChIInChI=1S/C18H22ClN5O2S/c1-3-20-18(25)21-13-6-4-12(5-7-13)16-22-15(19)14(27-2)17(23-16)24-8-10-26-11-9-24/h4-7H,3,8-11H2,1-2H3,(H2,20,21,25)
InChIKeyYEJCMIDCWQQETM-UHFFFAOYSA-N
MW407.93 g/mol
LogP3.50
Rot. Bonds5

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

1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-ethylurea (PubChem CID 89182954) has the molecular formula C18H22ClN5O2S and a molecular weight of 407.93 g/mol. Its IUPAC name is 1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-ethylurea.

Molecular Properties

Compound Name1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-ethylurea
PubChem CID89182954
Molecular FormulaC18H22ClN5O2S
Molecular Weight407.93 g/mol
Exact Mass407.12
IUPAC Name1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(-c2nc(Cl)c(SC)c(N3CCOCC3)n2)cc1
InChIInChI=1S/C18H22ClN5O2S/c1-3-20-18(25)21-13-6-4-12(5-7-13)16-22-15(19)14(27-2)17(23-16)24-8-10-26-11-9-24/h4-7H,3,8-11H2,1-2H3,(H2,20,21,25)
InChIKeyYEJCMIDCWQQETM-UHFFFAOYSA-N
XLogP3.50
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.93
LogP ≤ 53.50
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-ethylurea?
The IUPAC name of 1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-ethylurea (CID 89182954) is 1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-ethylurea.
What is the SMILES notation for 1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-ethylurea?
The canonical SMILES for 1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-ethylurea is CCNC(=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-ethylurea?
The InChIKey is YEJCMIDCWQQETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O2S/c1-3-20-18(25)21-13-6-4-12(5-7-13)16-22-15(19)14(27-2)17(23-16)24-8-10-26-11-9-24/h4-7H,3,8-11H2,1-2H3,(H2,20,21,25).
What are the key properties of 1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-ethylurea?
1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-ethylurea has a molecular weight of 407.93 g/mol, XLogP of 3.50, 5 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-ethylurea is sourced from PubChem (CID 89182954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).