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

C18H22N6O3S2 — CID 11281950

IUPAC1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[4-methyl-5-(6-methyl-2-methylsulfinylpyrimidin-4-yl)-1,3-thiazol-2-yl]urea
SMILESCCc1cnc(CCNC(=O)Nc2nc(C)c(-c3cc(C)nc(S(C)=O)n3)s2)o1
InChIInChI=1S/C18H22N6O3S2/c1-5-12-9-20-14(27-12)6-7-19-16(25)24-17-22-11(3)15(28-17)13-8-10(2)21-18(23-13)29(4)26/h8-9H,5-7H2,1-4H3,(H2,19,22,24,25)
InChIKeyFULFAFBDUMSONA-UHFFFAOYSA-N
MW434.55 g/mol
LogP2.87
Rot. Bonds7

About 1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[4-methyl-5-(6-methyl-2-methylsulfinylpyrimidin-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-methylsulfinylpyrimidin-4-yl)-1,3-thiazol-2-yl]urea (PubChem CID 11281950) has the molecular formula C18H22N6O3S2 and a molecular weight of 434.55 g/mol. Its IUPAC name is 1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[4-methyl-5-(6-methyl-2-methylsulfinylpyrimidin-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-methylsulfinylpyrimidin-4-yl)-1,3-thiazol-2-yl]urea
PubChem CID11281950
Molecular FormulaC18H22N6O3S2
Molecular Weight434.55 g/mol
Exact Mass434.12
IUPAC Name1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[4-methyl-5-(6-methyl-2-methylsulfinylpyrimidin-4-yl)-1,3-thiazol-2-yl]urea
SMILESCCc1cnc(CCNC(=O)Nc2nc(C)c(-c3cc(C)nc(S(C)=O)n3)s2)o1
InChIInChI=1S/C18H22N6O3S2/c1-5-12-9-20-14(27-12)6-7-19-16(25)24-17-22-11(3)15(28-17)13-8-10(2)21-18(23-13)29(4)26/h8-9H,5-7H2,1-4H3,(H2,19,22,24,25)
InChIKeyFULFAFBDUMSONA-UHFFFAOYSA-N
XLogP2.87
TPSA122.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.55
LogP ≤ 52.87
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-methylsulfinylpyrimidin-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-methylsulfinylpyrimidin-4-yl)-1,3-thiazol-2-yl]urea (CID 11281950) is 1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[4-methyl-5-(6-methyl-2-methylsulfinylpyrimidin-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-methylsulfinylpyrimidin-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-methylsulfinylpyrimidin-4-yl)-1,3-thiazol-2-yl]urea is CCc1cnc(CCNC(=O)Nc2nc(C)c(-c3cc(C)nc(S(C)=O)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-methylsulfinylpyrimidin-4-yl)-1,3-thiazol-2-yl]urea?
The InChIKey is FULFAFBDUMSONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3S2/c1-5-12-9-20-14(27-12)6-7-19-16(25)24-17-22-11(3)15(28-17)13-8-10(2)21-18(23-13)29(4)26/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-methylsulfinylpyrimidin-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-methylsulfinylpyrimidin-4-yl)-1,3-thiazol-2-yl]urea has a molecular weight of 434.55 g/mol, XLogP of 2.87, 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-methylsulfinylpyrimidin-4-yl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 11281950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).