ethyl 2-(2-tert-butylpyrimidin-5-yl)-3,3-dimethylbutanoate

C16H26N2O2 — CID 14718703

IUPACethyl 2-(2-tert-butylpyrimidin-5-yl)-3,3-dimethylbutanoate
SMILESCCOC(=O)C(c1cnc(C(C)(C)C)nc1)C(C)(C)C
InChIInChI=1S/C16H26N2O2/c1-8-20-13(19)12(15(2,3)4)11-9-17-14(18-10-11)16(5,6)7/h9-10,12H,8H2,1-7H3
InChIKeyKCHWLIZCVASREG-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.47
Rot. Bonds3

About ethyl 2-(2-tert-butylpyrimidin-5-yl)-3,3-dimethylbutanoate

ethyl 2-(2-tert-butylpyrimidin-5-yl)-3,3-dimethylbutanoate (PubChem CID 14718703) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is ethyl 2-(2-tert-butylpyrimidin-5-yl)-3,3-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 2-(2-tert-butylpyrimidin-5-yl)-3,3-dimethylbutanoate
PubChem CID14718703
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Nameethyl 2-(2-tert-butylpyrimidin-5-yl)-3,3-dimethylbutanoate
SMILESCCOC(=O)C(c1cnc(C(C)(C)C)nc1)C(C)(C)C
InChIInChI=1S/C16H26N2O2/c1-8-20-13(19)12(15(2,3)4)11-9-17-14(18-10-11)16(5,6)7/h9-10,12H,8H2,1-7H3
InChIKeyKCHWLIZCVASREG-UHFFFAOYSA-N
XLogP3.47
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-(2-chloropyrimidin-5-yl)acetate
CID 57443497
1,3-Diethyl2-(pyrimidin-5-yl)propanedioate
CID 62490513
Ethyl (pyrimidin-5-yl)acetate
CID 21471619
ethyl (RS)-2-[2-(2-methylprop-2-yl)-4-fluoropyrimidin-5-yl]-3-methylbutyrate
CID 13911487
Ethyl 3,3-dimethyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]butanoate
CID 14718715
Methyl 2-(2-tert-butylpyrimidin-5-yl)-3,3,3-trifluoropropanoate
CID 14718741
3-Methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]butanoic acid
CID 14718748
3,3-Dimethyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]pentanoic acid
CID 20060707
3,3-Dimethyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]butanoic acid
CID 20060749
2-(1-Methylcyclopropyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]acetic acid
CID 20060770
2-(2-Tert-butyl-4-fluoropyrimidin-5-yl)-3-methylbutanoic acid
CID 21298136
(2S)-3,3-dimethyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]butanoic acid
CID 67927986

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-tert-butylpyrimidin-5-yl)-3,3-dimethylbutanoate?
The IUPAC name of ethyl 2-(2-tert-butylpyrimidin-5-yl)-3,3-dimethylbutanoate (CID 14718703) is ethyl 2-(2-tert-butylpyrimidin-5-yl)-3,3-dimethylbutanoate.
What is the SMILES notation for ethyl 2-(2-tert-butylpyrimidin-5-yl)-3,3-dimethylbutanoate?
The canonical SMILES for ethyl 2-(2-tert-butylpyrimidin-5-yl)-3,3-dimethylbutanoate is CCOC(=O)C(c1cnc(C(C)(C)C)nc1)C(C)(C)C.
What is the InChIKey of ethyl 2-(2-tert-butylpyrimidin-5-yl)-3,3-dimethylbutanoate?
The InChIKey is KCHWLIZCVASREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-8-20-13(19)12(15(2,3)4)11-9-17-14(18-10-11)16(5,6)7/h9-10,12H,8H2,1-7H3.
What are the key properties of ethyl 2-(2-tert-butylpyrimidin-5-yl)-3,3-dimethylbutanoate?
ethyl 2-(2-tert-butylpyrimidin-5-yl)-3,3-dimethylbutanoate has a molecular weight of 278.40 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-tert-butylpyrimidin-5-yl)-3,3-dimethylbutanoate is sourced from PubChem (CID 14718703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).