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

C23H33N3O3 — CID 7060293

IUPAC[(1S,3S)-3-methylcyclohexyl] (4R)-4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCN(CC)c1ccc([C@H]2NC(=O)NC(C)=C2C(=O)O[C@H]2CCC[C@H](C)C2)cc1
InChIInChI=1S/C23H33N3O3/c1-5-26(6-2)18-12-10-17(11-13-18)21-20(16(4)24-23(28)25-21)22(27)29-19-9-7-8-15(3)14-19/h10-13,15,19,21H,5-9,14H2,1-4H3,(H2,24,25,28)/t15-,19-,21+/m0/s1
InChIKeyXDVZBBHKOJWUPB-PAXLWEDBSA-N
MW399.54 g/mol
LogP4.28
Rot. Bonds6

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

[(1S,3S)-3-methylcyclohexyl] (4R)-4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7060293) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is [(1S,3S)-3-methylcyclohexyl] (4R)-4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name[(1S,3S)-3-methylcyclohexyl] (4R)-4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7060293
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Name[(1S,3S)-3-methylcyclohexyl] (4R)-4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCN(CC)c1ccc([C@H]2NC(=O)NC(C)=C2C(=O)O[C@H]2CCC[C@H](C)C2)cc1
InChIInChI=1S/C23H33N3O3/c1-5-26(6-2)18-12-10-17(11-13-18)21-20(16(4)24-23(28)25-21)22(27)29-19-9-7-8-15(3)14-19/h10-13,15,19,21H,5-9,14H2,1-4H3,(H2,24,25,28)/t15-,19-,21+/m0/s1
InChIKeyXDVZBBHKOJWUPB-PAXLWEDBSA-N
XLogP4.28
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

cyclohexyl (4R)-4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1036110
[(1R,2S)-2-methylcyclopentyl] (4S)-4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 11862016
[(1R,3R)-3-methylcyclohexyl] (4R)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 11905115
2-methoxyethyl 4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855893
(3-methylcyclohexyl) 4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2836908
hexyl (4R)-4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7452308
[(1S,3S)-3-methylcyclohexyl] (4R)-6-methyl-2-oxo-4-(2-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7073460
[(1R,3S)-3-methylcyclohexyl] (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6967239
[(1R,3R)-3-methylcyclohexyl] (4R)-4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 11905094
cyclohexyl (4S)-4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1099403
cyclooctyl (4R)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1099431
cyclopentyl (4S)-4-(4-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1070063

Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-3-methylcyclohexyl] (4R)-4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of [(1S,3S)-3-methylcyclohexyl] (4R)-4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7060293) is [(1S,3S)-3-methylcyclohexyl] (4R)-4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for [(1S,3S)-3-methylcyclohexyl] (4R)-4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for [(1S,3S)-3-methylcyclohexyl] (4R)-4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCN(CC)c1ccc([C@H]2NC(=O)NC(C)=C2C(=O)O[C@H]2CCC[C@H](C)C2)cc1.
What is the InChIKey of [(1S,3S)-3-methylcyclohexyl] (4R)-4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is XDVZBBHKOJWUPB-PAXLWEDBSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-5-26(6-2)18-12-10-17(11-13-18)21-20(16(4)24-23(28)25-21)22(27)29-19-9-7-8-15(3)14-19/h10-13,15,19,21H,5-9,14H2,1-4H3,(H2,24,25,28)/t15-,19-,21+/m0/s1.
What are the key properties of [(1S,3S)-3-methylcyclohexyl] (4R)-4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
[(1S,3S)-3-methylcyclohexyl] (4R)-4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 399.54 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-3-methylcyclohexyl] (4R)-4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7060293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).