oxolan-3-ylmethyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate

C13H17ClN2O3 — CID 62046470

IUPACoxolan-3-ylmethyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate
SMILESCC(C)c1ncc(Cl)c(C(=O)OCC2CCOC2)n1
InChIInChI=1S/C13H17ClN2O3/c1-8(2)12-15-5-10(14)11(16-12)13(17)19-7-9-3-4-18-6-9/h5,8-9H,3-4,6-7H2,1-2H3
InChIKeyIMSRSYGWTFUGOF-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.45
Rot. Bonds4

About oxolan-3-ylmethyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate

oxolan-3-ylmethyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate (PubChem CID 62046470) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is oxolan-3-ylmethyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate.

Molecular Properties

Compound Nameoxolan-3-ylmethyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate
PubChem CID62046470
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Nameoxolan-3-ylmethyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate
SMILESCC(C)c1ncc(Cl)c(C(=O)OCC2CCOC2)n1
InChIInChI=1S/C13H17ClN2O3/c1-8(2)12-15-5-10(14)11(16-12)13(17)19-7-9-3-4-18-6-9/h5,8-9H,3-4,6-7H2,1-2H3
InChIKeyIMSRSYGWTFUGOF-UHFFFAOYSA-N
XLogP2.45
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of oxolan-3-ylmethyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate?
The IUPAC name of oxolan-3-ylmethyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate (CID 62046470) is oxolan-3-ylmethyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate.
What is the SMILES notation for oxolan-3-ylmethyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate?
The canonical SMILES for oxolan-3-ylmethyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate is CC(C)c1ncc(Cl)c(C(=O)OCC2CCOC2)n1.
What is the InChIKey of oxolan-3-ylmethyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate?
The InChIKey is IMSRSYGWTFUGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-8(2)12-15-5-10(14)11(16-12)13(17)19-7-9-3-4-18-6-9/h5,8-9H,3-4,6-7H2,1-2H3.
What are the key properties of oxolan-3-ylmethyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate?
oxolan-3-ylmethyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate has a molecular weight of 284.74 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-ylmethyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate is sourced from PubChem (CID 62046470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).