ethyl 3,3-dimethyl-2-[2-(1-methylcyclohexyl)pyrimidin-5-yl]butanoate

C19H30N2O2 — CID 14718714

IUPACethyl 3,3-dimethyl-2-[2-(1-methylcyclohexyl)pyrimidin-5-yl]butanoate
SMILESCCOC(=O)C(c1cnc(C2(C)CCCCC2)nc1)C(C)(C)C
InChIInChI=1S/C19H30N2O2/c1-6-23-16(22)15(18(2,3)4)14-12-20-17(21-13-14)19(5)10-8-7-9-11-19/h12-13,15H,6-11H2,1-5H3
InChIKeyWUZTXZKCTCBYBS-UHFFFAOYSA-N
MW318.46 g/mol
LogP4.39
Rot. Bonds4

About ethyl 3,3-dimethyl-2-[2-(1-methylcyclohexyl)pyrimidin-5-yl]butanoate

ethyl 3,3-dimethyl-2-[2-(1-methylcyclohexyl)pyrimidin-5-yl]butanoate (PubChem CID 14718714) has the molecular formula C19H30N2O2 and a molecular weight of 318.46 g/mol. Its IUPAC name is ethyl 3,3-dimethyl-2-[2-(1-methylcyclohexyl)pyrimidin-5-yl]butanoate.

Molecular Properties

Compound Nameethyl 3,3-dimethyl-2-[2-(1-methylcyclohexyl)pyrimidin-5-yl]butanoate
PubChem CID14718714
Molecular FormulaC19H30N2O2
Molecular Weight318.46 g/mol
Exact Mass318.23
IUPAC Nameethyl 3,3-dimethyl-2-[2-(1-methylcyclohexyl)pyrimidin-5-yl]butanoate
SMILESCCOC(=O)C(c1cnc(C2(C)CCCCC2)nc1)C(C)(C)C
InChIInChI=1S/C19H30N2O2/c1-6-23-16(22)15(18(2,3)4)14-12-20-17(21-13-14)19(5)10-8-7-9-11-19/h12-13,15H,6-11H2,1-5H3
InChIKeyWUZTXZKCTCBYBS-UHFFFAOYSA-N
XLogP4.39
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dimethyl-2-[2-(1-methylcyclohexyl)pyrimidin-5-yl]butanoate?
The IUPAC name of ethyl 3,3-dimethyl-2-[2-(1-methylcyclohexyl)pyrimidin-5-yl]butanoate (CID 14718714) is ethyl 3,3-dimethyl-2-[2-(1-methylcyclohexyl)pyrimidin-5-yl]butanoate.
What is the SMILES notation for ethyl 3,3-dimethyl-2-[2-(1-methylcyclohexyl)pyrimidin-5-yl]butanoate?
The canonical SMILES for ethyl 3,3-dimethyl-2-[2-(1-methylcyclohexyl)pyrimidin-5-yl]butanoate is CCOC(=O)C(c1cnc(C2(C)CCCCC2)nc1)C(C)(C)C.
What is the InChIKey of ethyl 3,3-dimethyl-2-[2-(1-methylcyclohexyl)pyrimidin-5-yl]butanoate?
The InChIKey is WUZTXZKCTCBYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2/c1-6-23-16(22)15(18(2,3)4)14-12-20-17(21-13-14)19(5)10-8-7-9-11-19/h12-13,15H,6-11H2,1-5H3.
What are the key properties of ethyl 3,3-dimethyl-2-[2-(1-methylcyclohexyl)pyrimidin-5-yl]butanoate?
ethyl 3,3-dimethyl-2-[2-(1-methylcyclohexyl)pyrimidin-5-yl]butanoate has a molecular weight of 318.46 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dimethyl-2-[2-(1-methylcyclohexyl)pyrimidin-5-yl]butanoate is sourced from PubChem (CID 14718714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).