[5-tert-butyl-3-(4-chloro-2-fluorophenyl)-1,2-oxazol-4-yl]-pyrimidin-5-ylmethanol

C18H17ClFN3O2 — CID 58463302

IUPAC[5-tert-butyl-3-(4-chloro-2-fluorophenyl)-1,2-oxazol-4-yl]-pyrimidin-5-ylmethanol
SMILESCC(C)(C)c1onc(-c2ccc(Cl)cc2F)c1C(O)c1cncnc1
InChIInChI=1S/C18H17ClFN3O2/c1-18(2,3)17-14(16(24)10-7-21-9-22-8-10)15(23-25-17)12-5-4-11(19)6-13(12)20/h4-9,16,24H,1-3H3
InChIKeyJYLNIRKMPPKMJX-UHFFFAOYSA-N
MW361.80 g/mol
LogP4.30
Rot. Bonds3

About [5-tert-butyl-3-(4-chloro-2-fluorophenyl)-1,2-oxazol-4-yl]-pyrimidin-5-ylmethanol

[5-tert-butyl-3-(4-chloro-2-fluorophenyl)-1,2-oxazol-4-yl]-pyrimidin-5-ylmethanol (PubChem CID 58463302) has the molecular formula C18H17ClFN3O2 and a molecular weight of 361.80 g/mol. Its IUPAC name is [5-tert-butyl-3-(4-chloro-2-fluorophenyl)-1,2-oxazol-4-yl]-pyrimidin-5-ylmethanol.

Molecular Properties

Compound Name[5-tert-butyl-3-(4-chloro-2-fluorophenyl)-1,2-oxazol-4-yl]-pyrimidin-5-ylmethanol
PubChem CID58463302
Molecular FormulaC18H17ClFN3O2
Molecular Weight361.80 g/mol
Exact Mass361.10
IUPAC Name[5-tert-butyl-3-(4-chloro-2-fluorophenyl)-1,2-oxazol-4-yl]-pyrimidin-5-ylmethanol
SMILESCC(C)(C)c1onc(-c2ccc(Cl)cc2F)c1C(O)c1cncnc1
InChIInChI=1S/C18H17ClFN3O2/c1-18(2,3)17-14(16(24)10-7-21-9-22-8-10)15(23-25-17)12-5-4-11(19)6-13(12)20/h4-9,16,24H,1-3H3
InChIKeyJYLNIRKMPPKMJX-UHFFFAOYSA-N
XLogP4.30
TPSA72.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.80
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-tert-butyl-3-(4-chloro-2-fluorophenyl)-1,2-oxazol-4-yl]-pyrimidin-5-ylmethanol?
The IUPAC name of [5-tert-butyl-3-(4-chloro-2-fluorophenyl)-1,2-oxazol-4-yl]-pyrimidin-5-ylmethanol (CID 58463302) is [5-tert-butyl-3-(4-chloro-2-fluorophenyl)-1,2-oxazol-4-yl]-pyrimidin-5-ylmethanol.
What is the SMILES notation for [5-tert-butyl-3-(4-chloro-2-fluorophenyl)-1,2-oxazol-4-yl]-pyrimidin-5-ylmethanol?
The canonical SMILES for [5-tert-butyl-3-(4-chloro-2-fluorophenyl)-1,2-oxazol-4-yl]-pyrimidin-5-ylmethanol is CC(C)(C)c1onc(-c2ccc(Cl)cc2F)c1C(O)c1cncnc1.
What is the InChIKey of [5-tert-butyl-3-(4-chloro-2-fluorophenyl)-1,2-oxazol-4-yl]-pyrimidin-5-ylmethanol?
The InChIKey is JYLNIRKMPPKMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3O2/c1-18(2,3)17-14(16(24)10-7-21-9-22-8-10)15(23-25-17)12-5-4-11(19)6-13(12)20/h4-9,16,24H,1-3H3.
What are the key properties of [5-tert-butyl-3-(4-chloro-2-fluorophenyl)-1,2-oxazol-4-yl]-pyrimidin-5-ylmethanol?
[5-tert-butyl-3-(4-chloro-2-fluorophenyl)-1,2-oxazol-4-yl]-pyrimidin-5-ylmethanol has a molecular weight of 361.80 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-tert-butyl-3-(4-chloro-2-fluorophenyl)-1,2-oxazol-4-yl]-pyrimidin-5-ylmethanol is sourced from PubChem (CID 58463302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).