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

C20H24Cl2N2O3 — CID 11875581

IUPAC[(1R,3S,4R)-3,4-dimethylcyclohexyl] (4R)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)O[C@@H]2CC[C@@H](C)[C@@H](C)C2)[C@@H](c2ccc(Cl)c(Cl)c2)NC(=O)N1
InChIInChI=1S/C20H24Cl2N2O3/c1-10-4-6-14(8-11(10)2)27-19(25)17-12(3)23-20(26)24-18(17)13-5-7-15(21)16(22)9-13/h5,7,9-11,14,18H,4,6,8H2,1-3H3,(H2,23,24,26)/t10-,11+,14-,18-/m1/s1
InChIKeyUVIDMRLTCLAOKX-MSNRECKUSA-N
MW411.33 g/mol
LogP4.99
Rot. Bonds3

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

[(1R,3S,4R)-3,4-dimethylcyclohexyl] (4R)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 11875581) has the molecular formula C20H24Cl2N2O3 and a molecular weight of 411.33 g/mol. Its IUPAC name is [(1R,3S,4R)-3,4-dimethylcyclohexyl] (4R)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name[(1R,3S,4R)-3,4-dimethylcyclohexyl] (4R)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID11875581
Molecular FormulaC20H24Cl2N2O3
Molecular Weight411.33 g/mol
Exact Mass410.12
IUPAC Name[(1R,3S,4R)-3,4-dimethylcyclohexyl] (4R)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)O[C@@H]2CC[C@@H](C)[C@@H](C)C2)[C@@H](c2ccc(Cl)c(Cl)c2)NC(=O)N1
InChIInChI=1S/C20H24Cl2N2O3/c1-10-4-6-14(8-11(10)2)27-19(25)17-12(3)23-20(26)24-18(17)13-5-7-15(21)16(22)9-13/h5,7,9-11,14,18H,4,6,8H2,1-3H3,(H2,23,24,26)/t10-,11+,14-,18-/m1/s1
InChIKeyUVIDMRLTCLAOKX-MSNRECKUSA-N
XLogP4.99
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.33
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(1R,3S,4R)-3,4-dimethylcyclohexyl] (4R)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(4-methylcyclohexyl) (4S)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1105199
[(1R,3R)-3-methylcyclohexyl] (4R)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 11905115
(3,4-dimethylcyclohexyl) 4-(4-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3103303
[(1R,3R,4S)-3,4-dimethylcyclohexyl] (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 98170332
propan-2-yl (4R)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 678069
3-methylbutyl (4S)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1355681
cyclooctyl (4R)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1099431
2-cyanoethyl (4S)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7125087
(4-methylcyclohexyl) (4R)-4-(3,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7094454
[(1R,3S,4R)-3,4-dimethylcyclohexyl] (4R)-4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6549916
(4-methylcyclohexyl) 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3103189
cycloheptyl 4-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855679

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4R)-3,4-dimethylcyclohexyl] (4R)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of [(1R,3S,4R)-3,4-dimethylcyclohexyl] (4R)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 11875581) is [(1R,3S,4R)-3,4-dimethylcyclohexyl] (4R)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for [(1R,3S,4R)-3,4-dimethylcyclohexyl] (4R)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for [(1R,3S,4R)-3,4-dimethylcyclohexyl] (4R)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)O[C@@H]2CC[C@@H](C)[C@@H](C)C2)[C@@H](c2ccc(Cl)c(Cl)c2)NC(=O)N1.
What is the InChIKey of [(1R,3S,4R)-3,4-dimethylcyclohexyl] (4R)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is UVIDMRLTCLAOKX-MSNRECKUSA-N. The full InChI is InChI=1S/C20H24Cl2N2O3/c1-10-4-6-14(8-11(10)2)27-19(25)17-12(3)23-20(26)24-18(17)13-5-7-15(21)16(22)9-13/h5,7,9-11,14,18H,4,6,8H2,1-3H3,(H2,23,24,26)/t10-,11+,14-,18-/m1/s1.
What are the key properties of [(1R,3S,4R)-3,4-dimethylcyclohexyl] (4R)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
[(1R,3S,4R)-3,4-dimethylcyclohexyl] (4R)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 411.33 g/mol, XLogP of 4.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4R)-3,4-dimethylcyclohexyl] (4R)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 11875581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).