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

C23H31N7O4S — CID 11785343

IUPAC1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[4-methyl-5-[6-methyl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]-1,3-thiazol-2-yl]urea
SMILESCCc1cnc(CCNC(=O)Nc2nc(C)c(-c3cc(C)nc(OCCN4CCOCC4)n3)s2)o1
InChIInChI=1S/C23H31N7O4S/c1-4-17-14-25-19(34-17)5-6-24-21(31)29-23-27-16(3)20(35-23)18-13-15(2)26-22(28-18)33-12-9-30-7-10-32-11-8-30/h13-14H,4-12H2,1-3H3,(H2,24,27,29,31)
InChIKeyHOLDMMRZDILVII-UHFFFAOYSA-N
MW501.61 g/mol
LogP2.84
Rot. Bonds10

About 1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[4-methyl-5-[6-methyl-2-(2-morpholin-4-ylethoxy)pyrimidin-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-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]-1,3-thiazol-2-yl]urea (PubChem CID 11785343) has the molecular formula C23H31N7O4S and a molecular weight of 501.61 g/mol. Its IUPAC name is 1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[4-methyl-5-[6-methyl-2-(2-morpholin-4-ylethoxy)pyrimidin-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-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]-1,3-thiazol-2-yl]urea
PubChem CID11785343
Molecular FormulaC23H31N7O4S
Molecular Weight501.61 g/mol
Exact Mass501.22
IUPAC Name1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[4-methyl-5-[6-methyl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]-1,3-thiazol-2-yl]urea
SMILESCCc1cnc(CCNC(=O)Nc2nc(C)c(-c3cc(C)nc(OCCN4CCOCC4)n3)s2)o1
InChIInChI=1S/C23H31N7O4S/c1-4-17-14-25-19(34-17)5-6-24-21(31)29-23-27-16(3)20(35-23)18-13-15(2)26-22(28-18)33-12-9-30-7-10-32-11-8-30/h13-14H,4-12H2,1-3H3,(H2,24,27,29,31)
InChIKeyHOLDMMRZDILVII-UHFFFAOYSA-N
XLogP2.84
TPSA127.53 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[4-methyl-5-[6-methyl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]-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-[4-methyl-5-[6-methyl-2-(2-morpholin-4-ylethoxy)pyrimidin-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-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]-1,3-thiazol-2-yl]urea (CID 11785343) is 1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[4-methyl-5-[6-methyl-2-(2-morpholin-4-ylethoxy)pyrimidin-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-(2-morpholin-4-ylethoxy)pyrimidin-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-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]-1,3-thiazol-2-yl]urea is CCc1cnc(CCNC(=O)Nc2nc(C)c(-c3cc(C)nc(OCCN4CCOCC4)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-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]-1,3-thiazol-2-yl]urea?
The InChIKey is HOLDMMRZDILVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O4S/c1-4-17-14-25-19(34-17)5-6-24-21(31)29-23-27-16(3)20(35-23)18-13-15(2)26-22(28-18)33-12-9-30-7-10-32-11-8-30/h13-14H,4-12H2,1-3H3,(H2,24,27,29,31).
What are the key properties of 1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[4-methyl-5-[6-methyl-2-(2-morpholin-4-ylethoxy)pyrimidin-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-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]-1,3-thiazol-2-yl]urea has a molecular weight of 501.61 g/mol, XLogP of 2.84, 10 rotatable bonds, 2 hydrogen bond donors, and 10 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-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 11785343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).