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

C20H25N7O3S — CID 86610337

IUPAC1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[4-methyl-5-(2-morpholin-4-ylpyrimidin-4-yl)-1,3-thiazol-2-yl]urea
SMILESCCc1cnc(CCNC(=O)Nc2nc(C)c(-c3ccnc(N4CCOCC4)n3)s2)o1
InChIInChI=1S/C20H25N7O3S/c1-3-14-12-23-16(30-14)5-7-22-19(28)26-20-24-13(2)17(31-20)15-4-6-21-18(25-15)27-8-10-29-11-9-27/h4,6,12H,3,5,7-11H2,1-2H3,(H2,22,24,26,28)
InChIKeyTUXJTVXXIYEDSZ-UHFFFAOYSA-N
MW443.53 g/mol
LogP2.66
Rot. Bonds7

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

1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[4-methyl-5-(2-morpholin-4-ylpyrimidin-4-yl)-1,3-thiazol-2-yl]urea (PubChem CID 86610337) has the molecular formula C20H25N7O3S and a molecular weight of 443.53 g/mol. Its IUPAC name is 1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[4-methyl-5-(2-morpholin-4-ylpyrimidin-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-(2-morpholin-4-ylpyrimidin-4-yl)-1,3-thiazol-2-yl]urea
PubChem CID86610337
Molecular FormulaC20H25N7O3S
Molecular Weight443.53 g/mol
Exact Mass443.17
IUPAC Name1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[4-methyl-5-(2-morpholin-4-ylpyrimidin-4-yl)-1,3-thiazol-2-yl]urea
SMILESCCc1cnc(CCNC(=O)Nc2nc(C)c(-c3ccnc(N4CCOCC4)n3)s2)o1
InChIInChI=1S/C20H25N7O3S/c1-3-14-12-23-16(30-14)5-7-22-19(28)26-20-24-13(2)17(31-20)15-4-6-21-18(25-15)27-8-10-29-11-9-27/h4,6,12H,3,5,7-11H2,1-2H3,(H2,22,24,26,28)
InChIKeyTUXJTVXXIYEDSZ-UHFFFAOYSA-N
XLogP2.66
TPSA118.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-(2-morpholin-4-ylpyrimidin-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-(2-morpholin-4-ylpyrimidin-4-yl)-1,3-thiazol-2-yl]urea (CID 86610337) is 1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[4-methyl-5-(2-morpholin-4-ylpyrimidin-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-(2-morpholin-4-ylpyrimidin-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-(2-morpholin-4-ylpyrimidin-4-yl)-1,3-thiazol-2-yl]urea is CCc1cnc(CCNC(=O)Nc2nc(C)c(-c3ccnc(N4CCOCC4)n3)s2)o1.
What is the InChIKey of 1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[4-methyl-5-(2-morpholin-4-ylpyrimidin-4-yl)-1,3-thiazol-2-yl]urea?
The InChIKey is TUXJTVXXIYEDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O3S/c1-3-14-12-23-16(30-14)5-7-22-19(28)26-20-24-13(2)17(31-20)15-4-6-21-18(25-15)27-8-10-29-11-9-27/h4,6,12H,3,5,7-11H2,1-2H3,(H2,22,24,26,28).
What are the key properties of 1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[4-methyl-5-(2-morpholin-4-ylpyrimidin-4-yl)-1,3-thiazol-2-yl]urea?
1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[4-methyl-5-(2-morpholin-4-ylpyrimidin-4-yl)-1,3-thiazol-2-yl]urea has a molecular weight of 443.53 g/mol, XLogP of 2.66, 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-[4-methyl-5-(2-morpholin-4-ylpyrimidin-4-yl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 86610337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).