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

C15H13ClN6O2S — CID 88918742

IUPAC1-[4-(4-amino-6-chloro-5-methylsulfanylpyrimidin-2-yl)phenyl]-3-(1,2-oxazol-3-yl)urea
SMILESCSc1c(N)nc(-c2ccc(NC(=O)Nc3ccon3)cc2)nc1Cl
InChIInChI=1S/C15H13ClN6O2S/c1-25-11-12(16)20-14(21-13(11)17)8-2-4-9(5-3-8)18-15(23)19-10-6-7-24-22-10/h2-7H,1H3,(H2,17,20,21)(H2,18,19,22,23)
InChIKeyIYNCDIRMXRLEED-UHFFFAOYSA-N
MW376.83 g/mol
LogP3.73
Rot. Bonds4

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

1-[4-(4-amino-6-chloro-5-methylsulfanylpyrimidin-2-yl)phenyl]-3-(1,2-oxazol-3-yl)urea (PubChem CID 88918742) has the molecular formula C15H13ClN6O2S and a molecular weight of 376.83 g/mol. Its IUPAC name is 1-[4-(4-amino-6-chloro-5-methylsulfanylpyrimidin-2-yl)phenyl]-3-(1,2-oxazol-3-yl)urea.

Molecular Properties

Compound Name1-[4-(4-amino-6-chloro-5-methylsulfanylpyrimidin-2-yl)phenyl]-3-(1,2-oxazol-3-yl)urea
PubChem CID88918742
Molecular FormulaC15H13ClN6O2S
Molecular Weight376.83 g/mol
Exact Mass376.05
IUPAC Name1-[4-(4-amino-6-chloro-5-methylsulfanylpyrimidin-2-yl)phenyl]-3-(1,2-oxazol-3-yl)urea
SMILESCSc1c(N)nc(-c2ccc(NC(=O)Nc3ccon3)cc2)nc1Cl
InChIInChI=1S/C15H13ClN6O2S/c1-25-11-12(16)20-14(21-13(11)17)8-2-4-9(5-3-8)18-15(23)19-10-6-7-24-22-10/h2-7H,1H3,(H2,17,20,21)(H2,18,19,22,23)
InChIKeyIYNCDIRMXRLEED-UHFFFAOYSA-N
XLogP3.73
TPSA118.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.83
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[4-(4-amino-6-chloro-5-methylsulfanylpyrimidin-2-yl)phenyl]-3-(1,2-oxazol-3-yl)urea with MolForge

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Related Compounds

1-[4-(4-amino-6-chloro-5-methylsulfanylpyrimidin-2-yl)phenyl]-3-(4-thiomorpholin-4-ylphenyl)urea
CID 88918732
1-[4-(4-amino-6-chloro-5-methylsulfanylpyrimidin-2-yl)phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea
CID 88918887
1-(4-fluorophenyl)-3-(1,2-oxazol-3-yl)urea
CID 6470703
methyl 4-(1,2-oxazol-3-ylcarbamoylamino)benzoate
CID 108811946
1-(3-chloro-4-fluorophenyl)-3-(1,2-oxazol-3-yl)urea
CID 6465329
1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-2-ylurea
CID 87345059
1-[4-[4-chloro-6-(2-hydroxyethylamino)-5-methylsulfanylpyrimidin-2-yl]phenyl]-3-phenylurea
CID 88918816
1-(3-chloro-4-methoxyphenyl)-3-(1,2-oxazol-3-yl)urea
CID 108811787
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-(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-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea
CID 87345002
1-(3-methylphenyl)-3-(1,2-oxazol-3-yl)urea
CID 108811855

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-6-chloro-5-methylsulfanylpyrimidin-2-yl)phenyl]-3-(1,2-oxazol-3-yl)urea?
The IUPAC name of 1-[4-(4-amino-6-chloro-5-methylsulfanylpyrimidin-2-yl)phenyl]-3-(1,2-oxazol-3-yl)urea (CID 88918742) is 1-[4-(4-amino-6-chloro-5-methylsulfanylpyrimidin-2-yl)phenyl]-3-(1,2-oxazol-3-yl)urea.
What is the SMILES notation for 1-[4-(4-amino-6-chloro-5-methylsulfanylpyrimidin-2-yl)phenyl]-3-(1,2-oxazol-3-yl)urea?
The canonical SMILES for 1-[4-(4-amino-6-chloro-5-methylsulfanylpyrimidin-2-yl)phenyl]-3-(1,2-oxazol-3-yl)urea is CSc1c(N)nc(-c2ccc(NC(=O)Nc3ccon3)cc2)nc1Cl.
What is the InChIKey of 1-[4-(4-amino-6-chloro-5-methylsulfanylpyrimidin-2-yl)phenyl]-3-(1,2-oxazol-3-yl)urea?
The InChIKey is IYNCDIRMXRLEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN6O2S/c1-25-11-12(16)20-14(21-13(11)17)8-2-4-9(5-3-8)18-15(23)19-10-6-7-24-22-10/h2-7H,1H3,(H2,17,20,21)(H2,18,19,22,23).
What are the key properties of 1-[4-(4-amino-6-chloro-5-methylsulfanylpyrimidin-2-yl)phenyl]-3-(1,2-oxazol-3-yl)urea?
1-[4-(4-amino-6-chloro-5-methylsulfanylpyrimidin-2-yl)phenyl]-3-(1,2-oxazol-3-yl)urea has a molecular weight of 376.83 g/mol, XLogP of 3.73, 4 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-(1,2-oxazol-3-yl)urea is sourced from PubChem (CID 88918742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).