cyclopentyl 3,4-dimethyl-2-oxo-6-(2-phenylmethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate

C25H28N2O4 — CID 2864157

IUPACcyclopentyl 3,4-dimethyl-2-oxo-6-(2-phenylmethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC2CCCC2)C(c2ccccc2OCc2ccccc2)NC(=O)N1C
InChIInChI=1S/C25H28N2O4/c1-17-22(24(28)31-19-12-6-7-13-19)23(26-25(29)27(17)2)20-14-8-9-15-21(20)30-16-18-10-4-3-5-11-18/h3-5,8-11,14-15,19,23H,6-7,12-13,16H2,1-2H3,(H,26,29)
InChIKeyYACFHKOTSHSXDX-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.72
Rot. Bonds6

About cyclopentyl 3,4-dimethyl-2-oxo-6-(2-phenylmethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate

cyclopentyl 3,4-dimethyl-2-oxo-6-(2-phenylmethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 2864157) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is cyclopentyl 3,4-dimethyl-2-oxo-6-(2-phenylmethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namecyclopentyl 3,4-dimethyl-2-oxo-6-(2-phenylmethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate
PubChem CID2864157
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Namecyclopentyl 3,4-dimethyl-2-oxo-6-(2-phenylmethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC2CCCC2)C(c2ccccc2OCc2ccccc2)NC(=O)N1C
InChIInChI=1S/C25H28N2O4/c1-17-22(24(28)31-19-12-6-7-13-19)23(26-25(29)27(17)2)20-14-8-9-15-21(20)30-16-18-10-4-3-5-11-18/h3-5,8-11,14-15,19,23H,6-7,12-13,16H2,1-2H3,(H,26,29)
InChIKeyYACFHKOTSHSXDX-UHFFFAOYSA-N
XLogP4.72
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (6S)-6-(3-methoxy-2-phenylmethoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1310544
methyl 6-[2-[[2-(5-methoxycarbonyl-3,4-dimethyl-2-oxo-1,6-dihydropyrimidin-6-yl)phenoxy]methoxy]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 21235456
benzyl 3,4-dimethyl-6-naphthalen-1-yl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2794048
[(1S,3S)-3-methylcyclohexyl] (4R)-6-methyl-2-oxo-4-(2-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 11879218
[(1S,3R)-3-methylcyclohexyl] (4R)-6-methyl-2-oxo-4-(2-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 11879217
2-phenoxyethyl (6S)-6-(2-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2170381
ethyl 6-(2-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2864928
cyclohexyl 2,7,7-trimethyl-5-oxo-4-(2-phenylmethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2855138
benzyl (4R)-6-methyl-4-(2-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41072571
benzyl 6-(furan-2-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 162677330
cyclopentyl (6R)-6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 7108825
cyclopentyl 6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2864495

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 3,4-dimethyl-2-oxo-6-(2-phenylmethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of cyclopentyl 3,4-dimethyl-2-oxo-6-(2-phenylmethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate (CID 2864157) is cyclopentyl 3,4-dimethyl-2-oxo-6-(2-phenylmethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for cyclopentyl 3,4-dimethyl-2-oxo-6-(2-phenylmethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for cyclopentyl 3,4-dimethyl-2-oxo-6-(2-phenylmethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate is CC1=C(C(=O)OC2CCCC2)C(c2ccccc2OCc2ccccc2)NC(=O)N1C.
What is the InChIKey of cyclopentyl 3,4-dimethyl-2-oxo-6-(2-phenylmethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is YACFHKOTSHSXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-17-22(24(28)31-19-12-6-7-13-19)23(26-25(29)27(17)2)20-14-8-9-15-21(20)30-16-18-10-4-3-5-11-18/h3-5,8-11,14-15,19,23H,6-7,12-13,16H2,1-2H3,(H,26,29).
What are the key properties of cyclopentyl 3,4-dimethyl-2-oxo-6-(2-phenylmethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate?
cyclopentyl 3,4-dimethyl-2-oxo-6-(2-phenylmethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 420.51 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 3,4-dimethyl-2-oxo-6-(2-phenylmethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 2864157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).