methyl 2-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyrimidine-5-carboxylate

C23H28N2O2 — CID 89445552

IUPACmethyl 2-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(C=Cc2cc3c(cc2C)C(C)(C)CCC3(C)C)nc1
InChIInChI=1S/C23H28N2O2/c1-15-11-18-19(23(4,5)10-9-22(18,2)3)12-16(15)7-8-20-24-13-17(14-25-20)21(26)27-6/h7-8,11-14H,9-10H2,1-6H3
InChIKeySZZVHJJVXRGIAG-UHFFFAOYSA-N
MW364.49 g/mol
LogP5.09
Rot. Bonds3

About methyl 2-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyrimidine-5-carboxylate

methyl 2-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyrimidine-5-carboxylate (PubChem CID 89445552) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is methyl 2-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyrimidine-5-carboxylate
PubChem CID89445552
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Namemethyl 2-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(C=Cc2cc3c(cc2C)C(C)(C)CCC3(C)C)nc1
InChIInChI=1S/C23H28N2O2/c1-15-11-18-19(23(4,5)10-9-22(18,2)3)12-16(15)7-8-20-24-13-17(14-25-20)21(26)27-6/h7-8,11-14H,9-10H2,1-6H3
InChIKeySZZVHJJVXRGIAG-UHFFFAOYSA-N
XLogP5.09
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.49
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyrimidine-5-carboxylate (CID 89445552) is methyl 2-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyrimidine-5-carboxylate is COC(=O)c1cnc(C=Cc2cc3c(cc2C)C(C)(C)CCC3(C)C)nc1.
What is the InChIKey of methyl 2-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyrimidine-5-carboxylate?
The InChIKey is SZZVHJJVXRGIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-15-11-18-19(23(4,5)10-9-22(18,2)3)12-16(15)7-8-20-24-13-17(14-25-20)21(26)27-6/h7-8,11-14H,9-10H2,1-6H3.
What are the key properties of methyl 2-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyrimidine-5-carboxylate?
methyl 2-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyrimidine-5-carboxylate has a molecular weight of 364.49 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 89445552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).