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

C20H22N8O2S — CID 11339602

IUPAC1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[5-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]urea
SMILESCCc1cnc(CCNC(=O)Nc2nc(C)c(-c3cc(C)nc(-n4ccnc4)n3)s2)o1
InChIInChI=1S/C20H22N8O2S/c1-4-14-10-23-16(30-14)5-6-22-19(29)27-20-25-13(3)17(31-20)15-9-12(2)24-18(26-15)28-8-7-21-11-28/h7-11H,4-6H2,1-3H3,(H2,22,25,27,29)
InChIKeyIZZPSBQFRNXOIC-UHFFFAOYSA-N
MW438.52 g/mol
LogP3.32
Rot. Bonds7

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

1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[5-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]urea (PubChem CID 11339602) has the molecular formula C20H22N8O2S and a molecular weight of 438.52 g/mol. Its IUPAC name is 1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[5-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[5-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]urea
PubChem CID11339602
Molecular FormulaC20H22N8O2S
Molecular Weight438.52 g/mol
Exact Mass438.16
IUPAC Name1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[5-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]urea
SMILESCCc1cnc(CCNC(=O)Nc2nc(C)c(-c3cc(C)nc(-n4ccnc4)n3)s2)o1
InChIInChI=1S/C20H22N8O2S/c1-4-14-10-23-16(30-14)5-6-22-19(29)27-20-25-13(3)17(31-20)15-9-12(2)24-18(26-15)28-8-7-21-11-28/h7-11H,4-6H2,1-3H3,(H2,22,25,27,29)
InChIKeyIZZPSBQFRNXOIC-UHFFFAOYSA-N
XLogP3.32
TPSA123.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[5-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[5-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[5-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]urea (CID 11339602) is 1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[5-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[5-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[5-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]urea is CCc1cnc(CCNC(=O)Nc2nc(C)c(-c3cc(C)nc(-n4ccnc4)n3)s2)o1.
What is the InChIKey of 1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[5-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]urea?
The InChIKey is IZZPSBQFRNXOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N8O2S/c1-4-14-10-23-16(30-14)5-6-22-19(29)27-20-25-13(3)17(31-20)15-9-12(2)24-18(26-15)28-8-7-21-11-28/h7-11H,4-6H2,1-3H3,(H2,22,25,27,29).
What are the key properties of 1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[5-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]urea?
1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[5-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]urea has a molecular weight of 438.52 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[5-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 11339602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).