[4-(5-chloro-6-ethylpyrimidin-4-yl)oxycyclohexyl] 2,2-dimethylpropanoate

C17H25ClN2O3 — CID 21471269

IUPAC[4-(5-chloro-6-ethylpyrimidin-4-yl)oxycyclohexyl] 2,2-dimethylpropanoate
SMILESCCc1ncnc(OC2CCC(OC(=O)C(C)(C)C)CC2)c1Cl
InChIInChI=1S/C17H25ClN2O3/c1-5-13-14(18)15(20-10-19-13)22-11-6-8-12(9-7-11)23-16(21)17(2,3)4/h10-12H,5-9H2,1-4H3
InChIKeyYELWBACWYCOJFE-UHFFFAOYSA-N
MW340.85 g/mol
LogP3.97
Rot. Bonds4

About [4-(5-chloro-6-ethylpyrimidin-4-yl)oxycyclohexyl] 2,2-dimethylpropanoate

[4-(5-chloro-6-ethylpyrimidin-4-yl)oxycyclohexyl] 2,2-dimethylpropanoate (PubChem CID 21471269) has the molecular formula C17H25ClN2O3 and a molecular weight of 340.85 g/mol. Its IUPAC name is [4-(5-chloro-6-ethylpyrimidin-4-yl)oxycyclohexyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(5-chloro-6-ethylpyrimidin-4-yl)oxycyclohexyl] 2,2-dimethylpropanoate
PubChem CID21471269
Molecular FormulaC17H25ClN2O3
Molecular Weight340.85 g/mol
Exact Mass340.16
IUPAC Name[4-(5-chloro-6-ethylpyrimidin-4-yl)oxycyclohexyl] 2,2-dimethylpropanoate
SMILESCCc1ncnc(OC2CCC(OC(=O)C(C)(C)C)CC2)c1Cl
InChIInChI=1S/C17H25ClN2O3/c1-5-13-14(18)15(20-10-19-13)22-11-6-8-12(9-7-11)23-16(21)17(2,3)4/h10-12H,5-9H2,1-4H3
InChIKeyYELWBACWYCOJFE-UHFFFAOYSA-N
XLogP3.97
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-6-ethylpyrimidin-4-yl)oxycyclohexyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-(5-chloro-6-ethylpyrimidin-4-yl)oxycyclohexyl] 2,2-dimethylpropanoate (CID 21471269) is [4-(5-chloro-6-ethylpyrimidin-4-yl)oxycyclohexyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(5-chloro-6-ethylpyrimidin-4-yl)oxycyclohexyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-(5-chloro-6-ethylpyrimidin-4-yl)oxycyclohexyl] 2,2-dimethylpropanoate is CCc1ncnc(OC2CCC(OC(=O)C(C)(C)C)CC2)c1Cl.
What is the InChIKey of [4-(5-chloro-6-ethylpyrimidin-4-yl)oxycyclohexyl] 2,2-dimethylpropanoate?
The InChIKey is YELWBACWYCOJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O3/c1-5-13-14(18)15(20-10-19-13)22-11-6-8-12(9-7-11)23-16(21)17(2,3)4/h10-12H,5-9H2,1-4H3.
What are the key properties of [4-(5-chloro-6-ethylpyrimidin-4-yl)oxycyclohexyl] 2,2-dimethylpropanoate?
[4-(5-chloro-6-ethylpyrimidin-4-yl)oxycyclohexyl] 2,2-dimethylpropanoate has a molecular weight of 340.85 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-6-ethylpyrimidin-4-yl)oxycyclohexyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 21471269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).