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

C18H23ClN4O3 — CID 163374400

IUPACmethyl 2-[3-[4-(2-chloropyrimidin-5-yl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate
SMILESCOC(=O)C(c1cc(N2CCC(c3cnc(Cl)nc3)CC2)no1)C(C)C
InChIInChI=1S/C18H23ClN4O3/c1-11(2)16(17(24)25-3)14-8-15(22-26-14)23-6-4-12(5-7-23)13-9-20-18(19)21-10-13/h8-12,16H,4-7H2,1-3H3
InChIKeyYUESOOSTNDCMMO-UHFFFAOYSA-N
MW378.86 g/mol
LogP3.41
Rot. Bonds5

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

methyl 2-[3-[4-(2-chloropyrimidin-5-yl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate (PubChem CID 163374400) has the molecular formula C18H23ClN4O3 and a molecular weight of 378.86 g/mol. Its IUPAC name is methyl 2-[3-[4-(2-chloropyrimidin-5-yl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[3-[4-(2-chloropyrimidin-5-yl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate
PubChem CID163374400
Molecular FormulaC18H23ClN4O3
Molecular Weight378.86 g/mol
Exact Mass378.15
IUPAC Namemethyl 2-[3-[4-(2-chloropyrimidin-5-yl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate
SMILESCOC(=O)C(c1cc(N2CCC(c3cnc(Cl)nc3)CC2)no1)C(C)C
InChIInChI=1S/C18H23ClN4O3/c1-11(2)16(17(24)25-3)14-8-15(22-26-14)23-6-4-12(5-7-23)13-9-20-18(19)21-10-13/h8-12,16H,4-7H2,1-3H3
InChIKeyYUESOOSTNDCMMO-UHFFFAOYSA-N
XLogP3.41
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[4-(2-chloropyrimidin-5-yl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate?
The IUPAC name of methyl 2-[3-[4-(2-chloropyrimidin-5-yl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate (CID 163374400) is methyl 2-[3-[4-(2-chloropyrimidin-5-yl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[3-[4-(2-chloropyrimidin-5-yl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate?
The canonical SMILES for methyl 2-[3-[4-(2-chloropyrimidin-5-yl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate is COC(=O)C(c1cc(N2CCC(c3cnc(Cl)nc3)CC2)no1)C(C)C.
What is the InChIKey of methyl 2-[3-[4-(2-chloropyrimidin-5-yl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate?
The InChIKey is YUESOOSTNDCMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O3/c1-11(2)16(17(24)25-3)14-8-15(22-26-14)23-6-4-12(5-7-23)13-9-20-18(19)21-10-13/h8-12,16H,4-7H2,1-3H3.
What are the key properties of methyl 2-[3-[4-(2-chloropyrimidin-5-yl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate?
methyl 2-[3-[4-(2-chloropyrimidin-5-yl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate has a molecular weight of 378.86 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[4-(2-chloropyrimidin-5-yl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate is sourced from PubChem (CID 163374400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).