1-[4-(4-amino-6-chloro-5-methylsulfanylpyrimidin-2-yl)phenyl]-3-(4-thiomorpholin-4-ylphenyl)urea

C22H23ClN6OS2 — CID 88918732

IUPAC1-[4-(4-amino-6-chloro-5-methylsulfanylpyrimidin-2-yl)phenyl]-3-(4-thiomorpholin-4-ylphenyl)urea
SMILESCSc1c(N)nc(-c2ccc(NC(=O)Nc3ccc(N4CCSCC4)cc3)cc2)nc1Cl
InChIInChI=1S/C22H23ClN6OS2/c1-31-18-19(23)27-21(28-20(18)24)14-2-4-15(5-3-14)25-22(30)26-16-6-8-17(9-7-16)29-10-12-32-13-11-29/h2-9H,10-13H2,1H3,(H2,24,27,28)(H2,25,26,30)
InChIKeyLHDZCLYBGNPYKG-UHFFFAOYSA-N
MW487.05 g/mol
LogP5.30
Rot. Bonds5

About 1-[4-(4-amino-6-chloro-5-methylsulfanylpyrimidin-2-yl)phenyl]-3-(4-thiomorpholin-4-ylphenyl)urea

1-[4-(4-amino-6-chloro-5-methylsulfanylpyrimidin-2-yl)phenyl]-3-(4-thiomorpholin-4-ylphenyl)urea (PubChem CID 88918732) has the molecular formula C22H23ClN6OS2 and a molecular weight of 487.05 g/mol. Its IUPAC name is 1-[4-(4-amino-6-chloro-5-methylsulfanylpyrimidin-2-yl)phenyl]-3-(4-thiomorpholin-4-ylphenyl)urea.

Molecular Properties

Compound Name1-[4-(4-amino-6-chloro-5-methylsulfanylpyrimidin-2-yl)phenyl]-3-(4-thiomorpholin-4-ylphenyl)urea
PubChem CID88918732
Molecular FormulaC22H23ClN6OS2
Molecular Weight487.05 g/mol
Exact Mass486.11
IUPAC Name1-[4-(4-amino-6-chloro-5-methylsulfanylpyrimidin-2-yl)phenyl]-3-(4-thiomorpholin-4-ylphenyl)urea
SMILESCSc1c(N)nc(-c2ccc(NC(=O)Nc3ccc(N4CCSCC4)cc3)cc2)nc1Cl
InChIInChI=1S/C22H23ClN6OS2/c1-31-18-19(23)27-21(28-20(18)24)14-2-4-15(5-3-14)25-22(30)26-16-6-8-17(9-7-16)29-10-12-32-13-11-29/h2-9H,10-13H2,1H3,(H2,24,27,28)(H2,25,26,30)
InChIKeyLHDZCLYBGNPYKG-UHFFFAOYSA-N
XLogP5.30
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.05
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-amino-6-chloro-5-methylsulfanylpyrimidin-2-yl)phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea
CID 88918887
1-[4-(4-amino-6-chloro-5-methylsulfanylpyrimidin-2-yl)phenyl]-3-(1,2-oxazol-3-yl)urea
CID 88918742
1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]urea
CID 53330034
1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(4-thiomorpholin-4-ylphenyl)urea
CID 67297298
1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea
CID 87344926
1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-2-ylurea
CID 87345059
1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea
CID 87345002
1-[5-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)pyrimidin-2-yl]-3-[4-(3-oxomorpholin-4-yl)phenyl]urea
CID 53328221
1-[4-[4-chloro-6-(2-hydroxyethylamino)-5-methylsulfanylpyrimidin-2-yl]phenyl]-3-phenylurea
CID 88918816
1-[4-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(3-oxomorpholin-4-yl)phenyl]urea
CID 89181843
1-[4-[4-chloro-6-(2-hydroxyethylamino)-5-methylsulfanylpyrimidin-2-yl]phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)urea
CID 88918912
1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)-3-fluorophenyl]-3-[4-(3-oxomorpholin-4-yl)phenyl]urea
CID 89154425

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-6-chloro-5-methylsulfanylpyrimidin-2-yl)phenyl]-3-(4-thiomorpholin-4-ylphenyl)urea?
The IUPAC name of 1-[4-(4-amino-6-chloro-5-methylsulfanylpyrimidin-2-yl)phenyl]-3-(4-thiomorpholin-4-ylphenyl)urea (CID 88918732) is 1-[4-(4-amino-6-chloro-5-methylsulfanylpyrimidin-2-yl)phenyl]-3-(4-thiomorpholin-4-ylphenyl)urea.
What is the SMILES notation for 1-[4-(4-amino-6-chloro-5-methylsulfanylpyrimidin-2-yl)phenyl]-3-(4-thiomorpholin-4-ylphenyl)urea?
The canonical SMILES for 1-[4-(4-amino-6-chloro-5-methylsulfanylpyrimidin-2-yl)phenyl]-3-(4-thiomorpholin-4-ylphenyl)urea is CSc1c(N)nc(-c2ccc(NC(=O)Nc3ccc(N4CCSCC4)cc3)cc2)nc1Cl.
What is the InChIKey of 1-[4-(4-amino-6-chloro-5-methylsulfanylpyrimidin-2-yl)phenyl]-3-(4-thiomorpholin-4-ylphenyl)urea?
The InChIKey is LHDZCLYBGNPYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6OS2/c1-31-18-19(23)27-21(28-20(18)24)14-2-4-15(5-3-14)25-22(30)26-16-6-8-17(9-7-16)29-10-12-32-13-11-29/h2-9H,10-13H2,1H3,(H2,24,27,28)(H2,25,26,30).
What are the key properties of 1-[4-(4-amino-6-chloro-5-methylsulfanylpyrimidin-2-yl)phenyl]-3-(4-thiomorpholin-4-ylphenyl)urea?
1-[4-(4-amino-6-chloro-5-methylsulfanylpyrimidin-2-yl)phenyl]-3-(4-thiomorpholin-4-ylphenyl)urea has a molecular weight of 487.05 g/mol, XLogP of 5.30, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-6-chloro-5-methylsulfanylpyrimidin-2-yl)phenyl]-3-(4-thiomorpholin-4-ylphenyl)urea is sourced from PubChem (CID 88918732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).