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

C20H27N3O3 — CID 124771397

IUPACmethyl (4S)-4-(4-methylphenyl)-6-[[(3R)-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(C)cc1
InChIInChI=1S/C20H27N3O3/c1-13-6-8-15(9-7-13)18-17(19(24)26-3)16(21-20(25)22-18)12-23-10-4-5-14(2)11-23/h6-9,14,18H,4-5,10-12H2,1-3H3,(H2,21,22,25)/t14-,18+/m1/s1
InChIKeyNREHERHYQVONSZ-KDOFPFPSSA-N
MW357.45 g/mol
LogP2.51
Rot. Bonds4

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

methyl (4S)-4-(4-methylphenyl)-6-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 124771397) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is methyl (4S)-4-(4-methylphenyl)-6-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-(4-methylphenyl)-6-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID124771397
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Namemethyl (4S)-4-(4-methylphenyl)-6-[[(3R)-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(C)cc1
InChIInChI=1S/C20H27N3O3/c1-13-6-8-15(9-7-13)18-17(19(24)26-3)16(21-20(25)22-18)12-23-10-4-5-14(2)11-23/h6-9,14,18H,4-5,10-12H2,1-3H3,(H2,21,22,25)/t14-,18+/m1/s1
InChIKeyNREHERHYQVONSZ-KDOFPFPSSA-N
XLogP2.51
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (4S)-4-(4-methoxyphenyl)-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7457705
methyl (4R)-4-(4-methylphenyl)-6-(morpholin-4-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7457007
methyl (4R)-4-(4-methylphenyl)-2-oxo-6-(thiomorpholin-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7457059
ethyl (4S)-4-(4-methylphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51604736
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 (4S)-6-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7457432
ethyl (4S)-4-(4-methylphenyl)-2-oxo-6-[[(3R)-3-phenylpiperidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 93185301
methyl 2-oxo-4-phenyl-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366425
methyl 6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46858380
methyl 6-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46858383
methyl (4S)-6-[[(3R)-3-ethoxycarbonylpiperidin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184118

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-(4-methylphenyl)-6-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl (4S)-4-(4-methylphenyl)-6-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 124771397) is methyl (4S)-4-(4-methylphenyl)-6-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4S)-4-(4-methylphenyl)-6-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4S)-4-(4-methylphenyl)-6-[[(3R)-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(C)cc1.
What is the InChIKey of methyl (4S)-4-(4-methylphenyl)-6-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is NREHERHYQVONSZ-KDOFPFPSSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-13-6-8-15(9-7-13)18-17(19(24)26-3)16(21-20(25)22-18)12-23-10-4-5-14(2)11-23/h6-9,14,18H,4-5,10-12H2,1-3H3,(H2,21,22,25)/t14-,18+/m1/s1.
What are the key properties of methyl (4S)-4-(4-methylphenyl)-6-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl (4S)-4-(4-methylphenyl)-6-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 357.45 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-(4-methylphenyl)-6-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 124771397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).