7-(4-cyclopropylbutan-2-yloxy)-5-methyl-3-(2,4,6-trimethylphenyl)-[1,2]oxazolo[4,5-d]pyrimidine

C22H27N3O2 — CID 18504990

IUPAC7-(4-cyclopropylbutan-2-yloxy)-5-methyl-3-(2,4,6-trimethylphenyl)-[1,2]oxazolo[4,5-d]pyrimidine
SMILESCc1cc(C)c(-c2noc3c(OC(C)CCC4CC4)nc(C)nc23)c(C)c1
InChIInChI=1S/C22H27N3O2/c1-12-10-13(2)18(14(3)11-12)19-20-21(27-25-19)22(24-16(5)23-20)26-15(4)6-7-17-8-9-17/h10-11,15,17H,6-9H2,1-5H3
InChIKeyIZOLDTZKUIWXEJ-UHFFFAOYSA-N
MW365.48 g/mol
LogP5.48
Rot. Bonds6

About 7-(4-cyclopropylbutan-2-yloxy)-5-methyl-3-(2,4,6-trimethylphenyl)-[1,2]oxazolo[4,5-d]pyrimidine

7-(4-cyclopropylbutan-2-yloxy)-5-methyl-3-(2,4,6-trimethylphenyl)-[1,2]oxazolo[4,5-d]pyrimidine (PubChem CID 18504990) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 7-(4-cyclopropylbutan-2-yloxy)-5-methyl-3-(2,4,6-trimethylphenyl)-[1,2]oxazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name7-(4-cyclopropylbutan-2-yloxy)-5-methyl-3-(2,4,6-trimethylphenyl)-[1,2]oxazolo[4,5-d]pyrimidine
PubChem CID18504990
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name7-(4-cyclopropylbutan-2-yloxy)-5-methyl-3-(2,4,6-trimethylphenyl)-[1,2]oxazolo[4,5-d]pyrimidine
SMILESCc1cc(C)c(-c2noc3c(OC(C)CCC4CC4)nc(C)nc23)c(C)c1
InChIInChI=1S/C22H27N3O2/c1-12-10-13(2)18(14(3)11-12)19-20-21(27-25-19)22(24-16(5)23-20)26-15(4)6-7-17-8-9-17/h10-11,15,17H,6-9H2,1-5H3
InChIKeyIZOLDTZKUIWXEJ-UHFFFAOYSA-N
XLogP5.48
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.48
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(4-cyclopropylbutan-2-yloxy)-5-methyl-3-(2,4,6-trimethylphenyl)-[1,2]oxazolo[4,5-d]pyrimidine?
The IUPAC name of 7-(4-cyclopropylbutan-2-yloxy)-5-methyl-3-(2,4,6-trimethylphenyl)-[1,2]oxazolo[4,5-d]pyrimidine (CID 18504990) is 7-(4-cyclopropylbutan-2-yloxy)-5-methyl-3-(2,4,6-trimethylphenyl)-[1,2]oxazolo[4,5-d]pyrimidine.
What is the SMILES notation for 7-(4-cyclopropylbutan-2-yloxy)-5-methyl-3-(2,4,6-trimethylphenyl)-[1,2]oxazolo[4,5-d]pyrimidine?
The canonical SMILES for 7-(4-cyclopropylbutan-2-yloxy)-5-methyl-3-(2,4,6-trimethylphenyl)-[1,2]oxazolo[4,5-d]pyrimidine is Cc1cc(C)c(-c2noc3c(OC(C)CCC4CC4)nc(C)nc23)c(C)c1.
What is the InChIKey of 7-(4-cyclopropylbutan-2-yloxy)-5-methyl-3-(2,4,6-trimethylphenyl)-[1,2]oxazolo[4,5-d]pyrimidine?
The InChIKey is IZOLDTZKUIWXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-12-10-13(2)18(14(3)11-12)19-20-21(27-25-19)22(24-16(5)23-20)26-15(4)6-7-17-8-9-17/h10-11,15,17H,6-9H2,1-5H3.
What are the key properties of 7-(4-cyclopropylbutan-2-yloxy)-5-methyl-3-(2,4,6-trimethylphenyl)-[1,2]oxazolo[4,5-d]pyrimidine?
7-(4-cyclopropylbutan-2-yloxy)-5-methyl-3-(2,4,6-trimethylphenyl)-[1,2]oxazolo[4,5-d]pyrimidine has a molecular weight of 365.48 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-cyclopropylbutan-2-yloxy)-5-methyl-3-(2,4,6-trimethylphenyl)-[1,2]oxazolo[4,5-d]pyrimidine is sourced from PubChem (CID 18504990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).