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

C20H28N3O4+ — CID 7457726

IUPACmethyl (4S)-4-(3-methoxyphenyl)-6-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C[NH+]2CCC[C@@H](C)C2)NC(=O)N[C@H]1c1cccc(OC)c1
InChIInChI=1S/C20H27N3O4/c1-13-6-5-9-23(11-13)12-16-17(19(24)27-3)18(22-20(25)21-16)14-7-4-8-15(10-14)26-2/h4,7-8,10,13,18H,5-6,9,11-12H2,1-3H3,(H2,21,22,25)/p+1/t13-,18+/m1/s1
InChIKeyKBPBMDAPIDSJRH-ACJLOTCBSA-O
MW374.46 g/mol
LogP0.79
Rot. Bonds5

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

methyl (4S)-4-(3-methoxyphenyl)-6-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7457726) has the molecular formula C20H28N3O4+ and a molecular weight of 374.46 g/mol. Its IUPAC name is methyl (4S)-4-(3-methoxyphenyl)-6-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-(3-methoxyphenyl)-6-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7457726
Molecular FormulaC20H28N3O4+
Molecular Weight374.46 g/mol
Exact Mass374.21
IUPAC Namemethyl (4S)-4-(3-methoxyphenyl)-6-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C[NH+]2CCC[C@@H](C)C2)NC(=O)N[C@H]1c1cccc(OC)c1
InChIInChI=1S/C20H27N3O4/c1-13-6-5-9-23(11-13)12-16-17(19(24)27-3)18(22-20(25)21-16)14-7-4-8-15(10-14)26-2/h4,7-8,10,13,18H,5-6,9,11-12H2,1-3H3,(H2,21,22,25)/p+1/t13-,18+/m1/s1
InChIKeyKBPBMDAPIDSJRH-ACJLOTCBSA-O
XLogP0.79
TPSA81.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

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)-6-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7457720
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 (4S)-4-(3,4-dimethoxyphenyl)-6-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7457445
methyl (4R)-4-(3-methoxyphenyl)-2-oxo-6-(thiomorpholin-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7457117
methyl (4S)-4-(4-methoxyphenyl)-6-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7457251
methyl (4R)-4-(4-fluorophenyl)-2-oxo-6-(piperidin-1-ium-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7741102
methyl (4R)-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184525
methyl 4-(3-methoxyphenyl)-2-oxo-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920834
methyl (4R)-6-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 100822861
methyl 4-(3-methoxyphenyl)-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6491837
2-methoxyethyl (4R)-4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7066570

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-(3-methoxyphenyl)-6-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl (4S)-4-(3-methoxyphenyl)-6-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7457726) is methyl (4S)-4-(3-methoxyphenyl)-6-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4S)-4-(3-methoxyphenyl)-6-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4S)-4-(3-methoxyphenyl)-6-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(C[NH+]2CCC[C@@H](C)C2)NC(=O)N[C@H]1c1cccc(OC)c1.
What is the InChIKey of methyl (4S)-4-(3-methoxyphenyl)-6-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is KBPBMDAPIDSJRH-ACJLOTCBSA-O. The full InChI is InChI=1S/C20H27N3O4/c1-13-6-5-9-23(11-13)12-16-17(19(24)27-3)18(22-20(25)21-16)14-7-4-8-15(10-14)26-2/h4,7-8,10,13,18H,5-6,9,11-12H2,1-3H3,(H2,21,22,25)/p+1/t13-,18+/m1/s1.
What are the key properties of methyl (4S)-4-(3-methoxyphenyl)-6-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl (4S)-4-(3-methoxyphenyl)-6-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 374.46 g/mol, XLogP of 0.79, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-(3-methoxyphenyl)-6-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7457726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).