methyl 2-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyrimidine-5-carboxylate;methyl 2-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyrimidine-5-carboxylate

C45H54N4O4 — CID 162247596

IUPACmethyl 2-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyrimidine-5-carboxylate;methyl 2-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyrimidine-5-carboxylate
SMILESC=C(c1ccc2c(c1)C(C)(C)CCC2(C)C)c1ncc(C(=O)OC)cn1.COC(=O)c1cnc(C2(c3ccc4c(c3)C(C)(C)CCC4(C)C)CC2)nc1
InChIInChI=1S/C23H28N2O2.C22H26N2O2/c1-21(2)8-9-22(3,4)18-12-16(6-7-17(18)21)23(10-11-23)20-24-13-15(14-25-20)19(26)27-5;1-14(19-23-12-16(13-24-19)20(25)26-6)15-7-8-17-18(11-15)22(4,5)10-9-21(17,2)3/h6-7,12-14H,8-11H2,1-5H3;7-8,11-13H,1,9-10H2,2-6H3
InChIKeyZXNXMVQTFQACNL-UHFFFAOYSA-N
MW714.95 g/mol
LogP9.37
Rot. Bonds6

About methyl 2-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyrimidine-5-carboxylate;methyl 2-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyrimidine-5-carboxylate

methyl 2-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyrimidine-5-carboxylate;methyl 2-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyrimidine-5-carboxylate (PubChem CID 162247596) has the molecular formula C45H54N4O4 and a molecular weight of 714.95 g/mol. Its IUPAC name is methyl 2-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyrimidine-5-carboxylate;methyl 2-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyrimidine-5-carboxylate;methyl 2-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyrimidine-5-carboxylate
PubChem CID162247596
Molecular FormulaC45H54N4O4
Molecular Weight714.95 g/mol
Exact Mass714.41
IUPAC Namemethyl 2-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyrimidine-5-carboxylate;methyl 2-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyrimidine-5-carboxylate
SMILESC=C(c1ccc2c(c1)C(C)(C)CCC2(C)C)c1ncc(C(=O)OC)cn1.COC(=O)c1cnc(C2(c3ccc4c(c3)C(C)(C)CCC4(C)C)CC2)nc1
InChIInChI=1S/C23H28N2O2.C22H26N2O2/c1-21(2)8-9-22(3,4)18-12-16(6-7-17(18)21)23(10-11-23)20-24-13-15(14-25-20)19(26)27-5;1-14(19-23-12-16(13-24-19)20(25)26-6)15-7-8-17-18(11-15)22(4,5)10-9-21(17,2)3/h6-7,12-14H,8-11H2,1-5H3;7-8,11-13H,1,9-10H2,2-6H3
InChIKeyZXNXMVQTFQACNL-UHFFFAOYSA-N
XLogP9.37
TPSA104.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.95
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyrimidine-5-carboxylate;methyl 2-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyrimidine-5-carboxylate with MolForge

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Related Compounds

methyl 6-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]naphthalene-2-carboxylate
CID 10669381
methyl 4-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]benzoate
CID 14726493
methyl 2-fluoro-4-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate
CID 135239958
methyl 6-[(E)-N-methoxy-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]naphthalene-2-carboxylate
CID 10622500
methyl 2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate
CID 21185946
methyl 4-(8-methoxy-5,5,8-trimethyl-6,7-dihydronaphthalene-2-carbonyl)benzoate
CID 54559623
2-(6-methoxycarbonylnaphthalen-2-yl)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetic acid
CID 10812545
methyl 2-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyrimidine-5-carboxylate
CID 89445552
methyl 5-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyrazine-2-carboxylate
CID 118343112
methyl 4-[1-(3-chloro-5,5-dimethylspiro[6,7-dihydronaphthalene-8,1'-cyclopropane]-2-yl)ethenyl]benzoate
CID 152899040
methyl 4-[1-methyl-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrrol-2-yl]benzoate
CID 14726514
methyl 4-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)benzoate
CID 142634748

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyrimidine-5-carboxylate;methyl 2-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyrimidine-5-carboxylate;methyl 2-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyrimidine-5-carboxylate (CID 162247596) is methyl 2-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyrimidine-5-carboxylate;methyl 2-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyrimidine-5-carboxylate;methyl 2-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyrimidine-5-carboxylate;methyl 2-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyrimidine-5-carboxylate is C=C(c1ccc2c(c1)C(C)(C)CCC2(C)C)c1ncc(C(=O)OC)cn1.COC(=O)c1cnc(C2(c3ccc4c(c3)C(C)(C)CCC4(C)C)CC2)nc1.
What is the InChIKey of methyl 2-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyrimidine-5-carboxylate;methyl 2-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyrimidine-5-carboxylate?
The InChIKey is ZXNXMVQTFQACNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2.C22H26N2O2/c1-21(2)8-9-22(3,4)18-12-16(6-7-17(18)21)23(10-11-23)20-24-13-15(14-25-20)19(26)27-5;1-14(19-23-12-16(13-24-19)20(25)26-6)15-7-8-17-18(11-15)22(4,5)10-9-21(17,2)3/h6-7,12-14H,8-11H2,1-5H3;7-8,11-13H,1,9-10H2,2-6H3.
What are the key properties of methyl 2-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyrimidine-5-carboxylate;methyl 2-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyrimidine-5-carboxylate?
methyl 2-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyrimidine-5-carboxylate;methyl 2-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyrimidine-5-carboxylate has a molecular weight of 714.95 g/mol, XLogP of 9.37, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyrimidine-5-carboxylate;methyl 2-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 162247596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).