methyl (4S)-4-(4-methoxyphenyl)-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H27N3O4 — CID 7457705

IUPACmethyl (4S)-4-(4-methoxyphenyl)-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN2CCC[C@H](C)C2)NC(=O)N[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C20H27N3O4/c1-13-5-4-10-23(11-13)12-16-17(19(24)27-3)18(22-20(25)21-16)14-6-8-15(26-2)9-7-14/h6-9,13,18H,4-5,10-12H2,1-3H3,(H2,21,22,25)/t13-,18-/m0/s1
InChIKeyCESBUDCKGYCTQM-UGSOOPFHSA-N
MW373.45 g/mol
LogP2.21
Rot. Bonds5

About methyl (4S)-4-(4-methoxyphenyl)-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl (4S)-4-(4-methoxyphenyl)-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7457705) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is methyl (4S)-4-(4-methoxyphenyl)-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-(4-methoxyphenyl)-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7457705
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Namemethyl (4S)-4-(4-methoxyphenyl)-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN2CCC[C@H](C)C2)NC(=O)N[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C20H27N3O4/c1-13-5-4-10-23(11-13)12-16-17(19(24)27-3)18(22-20(25)21-16)14-6-8-15(26-2)9-7-14/h6-9,13,18H,4-5,10-12H2,1-3H3,(H2,21,22,25)/t13-,18-/m0/s1
InChIKeyCESBUDCKGYCTQM-UGSOOPFHSA-N
XLogP2.21
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (4S)-4-(4-methylphenyl)-6-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 124771397
methyl (4S)-6-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7457432
methyl (4S)-6-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7457463
methyl (4R)-4-(4-chlorophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7456923
methyl (4R)-4-(4-fluorophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7741103
methyl (4R)-4-(4-fluorophenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181407
methyl 4-(4-methoxyphenyl)-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920883
methyl 6-ethyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 10755910
methyl (4S)-4-(3,4-dimethoxyphenyl)-6-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7457444
methyl 2-oxo-4-phenyl-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366425
methyl (4S)-4-(4-methoxyphenyl)-6-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7457704
methyl (4S)-4-(3,4-dimethoxyphenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7456966

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-(4-methoxyphenyl)-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl (4S)-4-(4-methoxyphenyl)-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7457705) is methyl (4S)-4-(4-methoxyphenyl)-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4S)-4-(4-methoxyphenyl)-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4S)-4-(4-methoxyphenyl)-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(CN2CCC[C@H](C)C2)NC(=O)N[C@H]1c1ccc(OC)cc1.
What is the InChIKey of methyl (4S)-4-(4-methoxyphenyl)-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is CESBUDCKGYCTQM-UGSOOPFHSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-13-5-4-10-23(11-13)12-16-17(19(24)27-3)18(22-20(25)21-16)14-6-8-15(26-2)9-7-14/h6-9,13,18H,4-5,10-12H2,1-3H3,(H2,21,22,25)/t13-,18-/m0/s1.
What are the key properties of methyl (4S)-4-(4-methoxyphenyl)-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl (4S)-4-(4-methoxyphenyl)-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 373.45 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-(4-methoxyphenyl)-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7457705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).