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

C21H27N3O5 — CID 95184118

IUPACmethyl (4S)-6-[[(3R)-3-ethoxycarbonylpiperidin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(CC2=C(C(=O)OC)[C@H](c3ccccc3)NC(=O)N2)C1
InChIInChI=1S/C21H27N3O5/c1-3-29-19(25)15-10-7-11-24(12-15)13-16-17(20(26)28-2)18(23-21(27)22-16)14-8-5-4-6-9-14/h4-6,8-9,15,18H,3,7,10-13H2,1-2H3,(H2,22,23,27)/t15-,18+/m1/s1
InChIKeyYIPPNBKDVYMHBP-QAPCUYQASA-N
MW401.46 g/mol
LogP1.74
Rot. Bonds6

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

methyl (4S)-6-[[(3R)-3-ethoxycarbonylpiperidin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 95184118) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is methyl (4S)-6-[[(3R)-3-ethoxycarbonylpiperidin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-6-[[(3R)-3-ethoxycarbonylpiperidin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID95184118
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Namemethyl (4S)-6-[[(3R)-3-ethoxycarbonylpiperidin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(CC2=C(C(=O)OC)[C@H](c3ccccc3)NC(=O)N2)C1
InChIInChI=1S/C21H27N3O5/c1-3-29-19(25)15-10-7-11-24(12-15)13-16-17(20(26)28-2)18(23-21(27)22-16)14-8-5-4-6-9-14/h4-6,8-9,15,18H,3,7,10-13H2,1-2H3,(H2,22,23,27)/t15-,18+/m1/s1
InChIKeyYIPPNBKDVYMHBP-QAPCUYQASA-N
XLogP1.74
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

methyl 6-[(3-ethoxycarbonylpiperidin-1-yl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366428
methyl (4R)-6-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 100822861
methyl 2-oxo-4-phenyl-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366425
ethyl (4R)-4-(3-bromophenyl)-6-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 98755201
ethyl (4S)-4-(3,4-dimethoxyphenyl)-6-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95183853
ethyl (4R)-6-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 98755203
ethyl (4S)-4-(4-methylphenyl)-2-oxo-6-[[(3R)-3-phenylpiperidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 93185301
methyl 4-(3-chlorophenyl)-6-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366255
methyl 6-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366436
methyl (4S)-4-(4-methylphenyl)-6-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 124771397
ethyl 6-[(4-ethylpiperazin-1-yl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42913390
methyl 2-oxo-4-phenyl-6-(thiomorpholin-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920726

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-6-[[(3R)-3-ethoxycarbonylpiperidin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl (4S)-6-[[(3R)-3-ethoxycarbonylpiperidin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 95184118) is methyl (4S)-6-[[(3R)-3-ethoxycarbonylpiperidin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4S)-6-[[(3R)-3-ethoxycarbonylpiperidin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4S)-6-[[(3R)-3-ethoxycarbonylpiperidin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)[C@@H]1CCCN(CC2=C(C(=O)OC)[C@H](c3ccccc3)NC(=O)N2)C1.
What is the InChIKey of methyl (4S)-6-[[(3R)-3-ethoxycarbonylpiperidin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is YIPPNBKDVYMHBP-QAPCUYQASA-N. The full InChI is InChI=1S/C21H27N3O5/c1-3-29-19(25)15-10-7-11-24(12-15)13-16-17(20(26)28-2)18(23-21(27)22-16)14-8-5-4-6-9-14/h4-6,8-9,15,18H,3,7,10-13H2,1-2H3,(H2,22,23,27)/t15-,18+/m1/s1.
What are the key properties of methyl (4S)-6-[[(3R)-3-ethoxycarbonylpiperidin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl (4S)-6-[[(3R)-3-ethoxycarbonylpiperidin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 401.46 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-6-[[(3R)-3-ethoxycarbonylpiperidin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 95184118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).