1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[4-methyl-5-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-yl]urea

C18H22N6O2S2 — CID 11189294

IUPAC1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[4-methyl-5-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-yl]urea
SMILESCCc1cnc(CCNC(=O)Nc2nc(C)c(-c3cc(C)nc(SC)n3)s2)o1
InChIInChI=1S/C18H22N6O2S2/c1-5-12-9-20-14(26-12)6-7-19-16(25)24-18-22-11(3)15(28-18)13-8-10(2)21-17(23-13)27-4/h8-9H,5-7H2,1-4H3,(H2,19,22,24,25)
InChIKeyYPRJFPZEADTLDV-UHFFFAOYSA-N
MW418.55 g/mol
LogP3.85
Rot. Bonds7

About 1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[4-methyl-5-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-yl]urea

1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[4-methyl-5-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-yl]urea (PubChem CID 11189294) has the molecular formula C18H22N6O2S2 and a molecular weight of 418.55 g/mol. Its IUPAC name is 1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[4-methyl-5-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[4-methyl-5-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-yl]urea
PubChem CID11189294
Molecular FormulaC18H22N6O2S2
Molecular Weight418.55 g/mol
Exact Mass418.12
IUPAC Name1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[4-methyl-5-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-yl]urea
SMILESCCc1cnc(CCNC(=O)Nc2nc(C)c(-c3cc(C)nc(SC)n3)s2)o1
InChIInChI=1S/C18H22N6O2S2/c1-5-12-9-20-14(26-12)6-7-19-16(25)24-18-22-11(3)15(28-18)13-8-10(2)21-17(23-13)27-4/h8-9H,5-7H2,1-4H3,(H2,19,22,24,25)
InChIKeyYPRJFPZEADTLDV-UHFFFAOYSA-N
XLogP3.85
TPSA105.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[4-methyl-5-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[4-methyl-5-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-yl]urea (CID 11189294) is 1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[4-methyl-5-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[4-methyl-5-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[4-methyl-5-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-yl]urea is CCc1cnc(CCNC(=O)Nc2nc(C)c(-c3cc(C)nc(SC)n3)s2)o1.
What is the InChIKey of 1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[4-methyl-5-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-yl]urea?
The InChIKey is YPRJFPZEADTLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2S2/c1-5-12-9-20-14(26-12)6-7-19-16(25)24-18-22-11(3)15(28-18)13-8-10(2)21-17(23-13)27-4/h8-9H,5-7H2,1-4H3,(H2,19,22,24,25).
What are the key properties of 1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[4-methyl-5-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-yl]urea?
1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[4-methyl-5-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-yl]urea has a molecular weight of 418.55 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[4-methyl-5-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 11189294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).