[(1R,2S)-2-methylcyclopentyl] (4S)-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H26N2O5 — CID 7089526

IUPAC[(1R,2S)-2-methylcyclopentyl] (4S)-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1ccc(OC)c([C@@H]2NC(=O)NC(C)=C2C(=O)O[C@@H]2CCC[C@@H]2C)c1
InChIInChI=1S/C20H26N2O5/c1-11-6-5-7-15(11)27-19(23)17-12(2)21-20(24)22-18(17)14-10-13(25-3)8-9-16(14)26-4/h8-11,15,18H,5-7H2,1-4H3,(H2,21,22,24)/t11-,15+,18-/m0/s1
InChIKeyMXGDLDYDJLALKF-POHZPAGDSA-N
MW374.44 g/mol
LogP3.06
Rot. Bonds5

About [(1R,2S)-2-methylcyclopentyl] (4S)-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

[(1R,2S)-2-methylcyclopentyl] (4S)-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7089526) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is [(1R,2S)-2-methylcyclopentyl] (4S)-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name[(1R,2S)-2-methylcyclopentyl] (4S)-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7089526
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Name[(1R,2S)-2-methylcyclopentyl] (4S)-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1ccc(OC)c([C@@H]2NC(=O)NC(C)=C2C(=O)O[C@@H]2CCC[C@@H]2C)c1
InChIInChI=1S/C20H26N2O5/c1-11-6-5-7-15(11)27-19(23)17-12(2)21-20(24)22-18(17)14-10-13(25-3)8-9-16(14)26-4/h8-11,15,18H,5-7H2,1-4H3,(H2,21,22,24)/t11-,15+,18-/m0/s1
InChIKeyMXGDLDYDJLALKF-POHZPAGDSA-N
XLogP3.06
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R,2R)-2-methylcyclopentyl] (4S)-4-(2,5-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6549918
[(1R,2R)-2-methylcyclopentyl] (4S)-4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6542426
cyclohexyl (4S)-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1099412
tert-butyl 4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3146869
[(1R,2R)-2-methylcyclopentyl] (4S)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6549912
butyl 4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855107
2-methylpropyl 4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3755532
2-ethoxyethyl 4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3103224
2,2,2-trichloroethyl 4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2854970
2-ethoxyethyl (4S)-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7088809
[(1R,2R)-2-methylcyclopentyl] (4R)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 11875564
[(1S,2R)-2-methylcyclopentyl] (4S)-4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6966983

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-methylcyclopentyl] (4S)-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of [(1R,2S)-2-methylcyclopentyl] (4S)-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7089526) is [(1R,2S)-2-methylcyclopentyl] (4S)-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for [(1R,2S)-2-methylcyclopentyl] (4S)-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for [(1R,2S)-2-methylcyclopentyl] (4S)-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COc1ccc(OC)c([C@@H]2NC(=O)NC(C)=C2C(=O)O[C@@H]2CCC[C@@H]2C)c1.
What is the InChIKey of [(1R,2S)-2-methylcyclopentyl] (4S)-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is MXGDLDYDJLALKF-POHZPAGDSA-N. The full InChI is InChI=1S/C20H26N2O5/c1-11-6-5-7-15(11)27-19(23)17-12(2)21-20(24)22-18(17)14-10-13(25-3)8-9-16(14)26-4/h8-11,15,18H,5-7H2,1-4H3,(H2,21,22,24)/t11-,15+,18-/m0/s1.
What are the key properties of [(1R,2S)-2-methylcyclopentyl] (4S)-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
[(1R,2S)-2-methylcyclopentyl] (4S)-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 374.44 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-methylcyclopentyl] (4S)-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7089526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).