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

C18H21BrN2O3 — CID 6966982

IUPAC[(1R,2S)-2-methylcyclopentyl] (4S)-4-(4-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)O[C@@H]2CCC[C@@H]2C)[C@H](c2ccc(Br)cc2)NC(=O)N1
InChIInChI=1S/C18H21BrN2O3/c1-10-4-3-5-14(10)24-17(22)15-11(2)20-18(23)21-16(15)12-6-8-13(19)9-7-12/h6-10,14,16H,3-5H2,1-2H3,(H2,20,21,23)/t10-,14+,16-/m0/s1
InChIKeyCUEQWSUTMGMXNL-JJMVLAAESA-N
MW393.28 g/mol
LogP3.81
Rot. Bonds3

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

[(1R,2S)-2-methylcyclopentyl] (4S)-4-(4-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 6966982) has the molecular formula C18H21BrN2O3 and a molecular weight of 393.28 g/mol. Its IUPAC name is [(1R,2S)-2-methylcyclopentyl] (4S)-4-(4-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name[(1R,2S)-2-methylcyclopentyl] (4S)-4-(4-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID6966982
Molecular FormulaC18H21BrN2O3
Molecular Weight393.28 g/mol
Exact Mass392.07
IUPAC Name[(1R,2S)-2-methylcyclopentyl] (4S)-4-(4-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)O[C@@H]2CCC[C@@H]2C)[C@H](c2ccc(Br)cc2)NC(=O)N1
InChIInChI=1S/C18H21BrN2O3/c1-10-4-3-5-14(10)24-17(22)15-11(2)20-18(23)21-16(15)12-6-8-13(19)9-7-12/h6-10,14,16H,3-5H2,1-2H3,(H2,20,21,23)/t10-,14+,16-/m0/s1
InChIKeyCUEQWSUTMGMXNL-JJMVLAAESA-N
XLogP3.81
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.28
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(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
[(1R,2S)-2-methylcyclopentyl] (4S)-4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 11862016
cyclopentyl (4S)-4-(4-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1070063
cyclooctyl 4-(4-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2847491
(3,4-dimethylcyclohexyl) 4-(4-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3103303
[(1R,2R)-2-methylcyclopentyl] (4S)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6549912
[(1R,2S)-2-methylcyclopentyl] (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6974052
[(1R,2R)-2-methylcyclopentyl] (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6981756
[(1R,2R)-2-methylcyclopentyl] (4S)-4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6542426
cyclohexylmethyl (4R)-4-(4-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1068633
[(1R,2S)-2-methylcyclopentyl] (4S)-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7089526

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-methylcyclopentyl] (4S)-4-(4-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of [(1R,2S)-2-methylcyclopentyl] (4S)-4-(4-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 6966982) is [(1R,2S)-2-methylcyclopentyl] (4S)-4-(4-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for [(1R,2S)-2-methylcyclopentyl] (4S)-4-(4-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for [(1R,2S)-2-methylcyclopentyl] (4S)-4-(4-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)O[C@@H]2CCC[C@@H]2C)[C@H](c2ccc(Br)cc2)NC(=O)N1.
What is the InChIKey of [(1R,2S)-2-methylcyclopentyl] (4S)-4-(4-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is CUEQWSUTMGMXNL-JJMVLAAESA-N. The full InChI is InChI=1S/C18H21BrN2O3/c1-10-4-3-5-14(10)24-17(22)15-11(2)20-18(23)21-16(15)12-6-8-13(19)9-7-12/h6-10,14,16H,3-5H2,1-2H3,(H2,20,21,23)/t10-,14+,16-/m0/s1.
What are the key properties of [(1R,2S)-2-methylcyclopentyl] (4S)-4-(4-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
[(1R,2S)-2-methylcyclopentyl] (4S)-4-(4-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 393.28 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-methylcyclopentyl] (4S)-4-(4-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 6966982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).