cyclooctyl (4S)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H26N2O3 — CID 722645

IUPACcyclooctyl (4S)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC2CCCCCCC2)[C@H](c2ccccc2)NC(=O)N1
InChIInChI=1S/C20H26N2O3/c1-14-17(19(23)25-16-12-8-3-2-4-9-13-16)18(22-20(24)21-14)15-10-6-5-7-11-15/h5-7,10-11,16,18H,2-4,8-9,12-13H2,1H3,(H2,21,22,24)/t18-/m0/s1
InChIKeyDCESZAMJZGJXJO-SFHVURJKSA-N
MW342.44 g/mol
LogP3.97
Rot. Bonds3

About cyclooctyl (4S)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

cyclooctyl (4S)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 722645) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is cyclooctyl (4S)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namecyclooctyl (4S)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID722645
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Namecyclooctyl (4S)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC2CCCCCCC2)[C@H](c2ccccc2)NC(=O)N1
InChIInChI=1S/C20H26N2O3/c1-14-17(19(23)25-16-12-8-3-2-4-9-13-16)18(22-20(24)21-14)15-10-6-5-7-11-15/h5-7,10-11,16,18H,2-4,8-9,12-13H2,1H3,(H2,21,22,24)/t18-/m0/s1
InChIKeyDCESZAMJZGJXJO-SFHVURJKSA-N
XLogP3.97
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

cyclooctyl (4R)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1099431
cyclooctyl 4-(4-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2847491
cyclopentyl (4S)-4-(4-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1070063
cycloheptyl 4-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855679
cyclohexyl (4S)-4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1099403
cyclopentyl 4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855099
cyclohexyl (4R)-4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1036110
cyclooctyl 4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2847243
cyclohexyl (4R)-4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 691145
cyclopentyl 4-(2-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2917300
cyclopentyl (4S)-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 740803
cycloheptyl (4R)-4-(3-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1036253

Frequently Asked Questions

What is the IUPAC name of cyclooctyl (4S)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of cyclooctyl (4S)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 722645) is cyclooctyl (4S)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for cyclooctyl (4S)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for cyclooctyl (4S)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OC2CCCCCCC2)[C@H](c2ccccc2)NC(=O)N1.
What is the InChIKey of cyclooctyl (4S)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is DCESZAMJZGJXJO-SFHVURJKSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-14-17(19(23)25-16-12-8-3-2-4-9-13-16)18(22-20(24)21-14)15-10-6-5-7-11-15/h5-7,10-11,16,18H,2-4,8-9,12-13H2,1H3,(H2,21,22,24)/t18-/m0/s1.
What are the key properties of cyclooctyl (4S)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
cyclooctyl (4S)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 342.44 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclooctyl (4S)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 722645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).