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

C22H31N3O3 — CID 11862016

IUPAC[(1R,2S)-2-methylcyclopentyl] (4S)-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]2C)cc1
InChIInChI=1S/C22H31N3O3/c1-5-25(6-2)17-12-10-16(11-13-17)20-19(15(4)23-22(27)24-20)21(26)28-18-9-7-8-14(18)3/h10-14,18,20H,5-9H2,1-4H3,(H2,23,24,27)/t14-,18+,20-/m0/s1
InChIKeyLJSNHZXUZXRBAV-QMIHWGKISA-N
MW385.51 g/mol
LogP3.89
Rot. Bonds6

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

[(1R,2S)-2-methylcyclopentyl] (4S)-4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 11862016) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is [(1R,2S)-2-methylcyclopentyl] (4S)-4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name[(1R,2S)-2-methylcyclopentyl] (4S)-4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID11862016
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name[(1R,2S)-2-methylcyclopentyl] (4S)-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]2C)cc1
InChIInChI=1S/C22H31N3O3/c1-5-25(6-2)17-12-10-16(11-13-17)20-19(15(4)23-22(27)24-20)21(26)28-18-9-7-8-14(18)3/h10-14,18,20H,5-9H2,1-4H3,(H2,23,24,27)/t14-,18+,20-/m0/s1
InChIKeyLJSNHZXUZXRBAV-QMIHWGKISA-N
XLogP3.89
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(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-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6966982
[(1R,2R)-2-methylcyclopentyl] (4R)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 11875564
cyclohexyl (4R)-4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1036110
[(1S,3S)-3-methylcyclohexyl] (4R)-4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7060293
2-methoxyethyl 4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855893
[(1R,2R)-2-methylcyclopentyl] (4S)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6549912
hexyl (4R)-4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7452308
[(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
[(1R,2S)-2-methylcyclopentyl] (4S)-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7089526
propan-2-yl 4-[4-[benzyl(ethyl)amino]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845542

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-methylcyclopentyl] (4S)-4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of [(1R,2S)-2-methylcyclopentyl] (4S)-4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 11862016) is [(1R,2S)-2-methylcyclopentyl] (4S)-4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for [(1R,2S)-2-methylcyclopentyl] (4S)-4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for [(1R,2S)-2-methylcyclopentyl] (4S)-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]2C)cc1.
What is the InChIKey of [(1R,2S)-2-methylcyclopentyl] (4S)-4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is LJSNHZXUZXRBAV-QMIHWGKISA-N. The full InChI is InChI=1S/C22H31N3O3/c1-5-25(6-2)17-12-10-16(11-13-17)20-19(15(4)23-22(27)24-20)21(26)28-18-9-7-8-14(18)3/h10-14,18,20H,5-9H2,1-4H3,(H2,23,24,27)/t14-,18+,20-/m0/s1.
What are the key properties of [(1R,2S)-2-methylcyclopentyl] (4S)-4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
[(1R,2S)-2-methylcyclopentyl] (4S)-4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 385.51 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-methylcyclopentyl] (4S)-4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 11862016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).