methyl 2-[3-[4-(2-chloropyrimidin-5-yl)cyclohexyl]-1,2-oxazol-5-yl]-3-methylbutanoate

C19H24ClN3O3 — CID 163374176

IUPACmethyl 2-[3-[4-(2-chloropyrimidin-5-yl)cyclohexyl]-1,2-oxazol-5-yl]-3-methylbutanoate
SMILESCOC(=O)C(c1cc(C2CCC(c3cnc(Cl)nc3)CC2)no1)C(C)C
InChIInChI=1S/C19H24ClN3O3/c1-11(2)17(18(24)25-3)16-8-15(23-26-16)13-6-4-12(5-7-13)14-9-21-19(20)22-10-14/h8-13,17H,4-7H2,1-3H3
InChIKeyZSCHNQJZLVFFIN-UHFFFAOYSA-N
MW377.87 g/mol
LogP4.47
Rot. Bonds5

About methyl 2-[3-[4-(2-chloropyrimidin-5-yl)cyclohexyl]-1,2-oxazol-5-yl]-3-methylbutanoate

methyl 2-[3-[4-(2-chloropyrimidin-5-yl)cyclohexyl]-1,2-oxazol-5-yl]-3-methylbutanoate (PubChem CID 163374176) has the molecular formula C19H24ClN3O3 and a molecular weight of 377.87 g/mol. Its IUPAC name is methyl 2-[3-[4-(2-chloropyrimidin-5-yl)cyclohexyl]-1,2-oxazol-5-yl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[3-[4-(2-chloropyrimidin-5-yl)cyclohexyl]-1,2-oxazol-5-yl]-3-methylbutanoate
PubChem CID163374176
Molecular FormulaC19H24ClN3O3
Molecular Weight377.87 g/mol
Exact Mass377.15
IUPAC Namemethyl 2-[3-[4-(2-chloropyrimidin-5-yl)cyclohexyl]-1,2-oxazol-5-yl]-3-methylbutanoate
SMILESCOC(=O)C(c1cc(C2CCC(c3cnc(Cl)nc3)CC2)no1)C(C)C
InChIInChI=1S/C19H24ClN3O3/c1-11(2)17(18(24)25-3)16-8-15(23-26-16)13-6-4-12(5-7-13)14-9-21-19(20)22-10-14/h8-13,17H,4-7H2,1-3H3
InChIKeyZSCHNQJZLVFFIN-UHFFFAOYSA-N
XLogP4.47
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.87
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[4-(2-chloropyrimidin-5-yl)cyclohexyl]-1,2-oxazol-5-yl]-3-methylbutanoate?
The IUPAC name of methyl 2-[3-[4-(2-chloropyrimidin-5-yl)cyclohexyl]-1,2-oxazol-5-yl]-3-methylbutanoate (CID 163374176) is methyl 2-[3-[4-(2-chloropyrimidin-5-yl)cyclohexyl]-1,2-oxazol-5-yl]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[3-[4-(2-chloropyrimidin-5-yl)cyclohexyl]-1,2-oxazol-5-yl]-3-methylbutanoate?
The canonical SMILES for methyl 2-[3-[4-(2-chloropyrimidin-5-yl)cyclohexyl]-1,2-oxazol-5-yl]-3-methylbutanoate is COC(=O)C(c1cc(C2CCC(c3cnc(Cl)nc3)CC2)no1)C(C)C.
What is the InChIKey of methyl 2-[3-[4-(2-chloropyrimidin-5-yl)cyclohexyl]-1,2-oxazol-5-yl]-3-methylbutanoate?
The InChIKey is ZSCHNQJZLVFFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O3/c1-11(2)17(18(24)25-3)16-8-15(23-26-16)13-6-4-12(5-7-13)14-9-21-19(20)22-10-14/h8-13,17H,4-7H2,1-3H3.
What are the key properties of methyl 2-[3-[4-(2-chloropyrimidin-5-yl)cyclohexyl]-1,2-oxazol-5-yl]-3-methylbutanoate?
methyl 2-[3-[4-(2-chloropyrimidin-5-yl)cyclohexyl]-1,2-oxazol-5-yl]-3-methylbutanoate has a molecular weight of 377.87 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[4-(2-chloropyrimidin-5-yl)cyclohexyl]-1,2-oxazol-5-yl]-3-methylbutanoate is sourced from PubChem (CID 163374176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).