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

C21H30N3O5+ — CID 7457720

IUPACmethyl (4S)-4-(3,4-dimethoxyphenyl)-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]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H29N3O5/c1-13-6-5-9-24(11-13)12-15-18(20(25)29-4)19(23-21(26)22-15)14-7-8-16(27-2)17(10-14)28-3/h7-8,10,13,19H,5-6,9,11-12H2,1-4H3,(H2,22,23,26)/p+1/t13-,19+/m1/s1
InChIKeyKSWFRTPPWGGEKZ-YJYMSZOUSA-O
MW404.49 g/mol
LogP0.80
Rot. Bonds6

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

methyl (4S)-4-(3,4-dimethoxyphenyl)-6-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7457720) has the molecular formula C21H30N3O5+ and a molecular weight of 404.49 g/mol. Its IUPAC name is methyl (4S)-4-(3,4-dimethoxyphenyl)-6-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-(3,4-dimethoxyphenyl)-6-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7457720
Molecular FormulaC21H30N3O5+
Molecular Weight404.49 g/mol
Exact Mass404.22
IUPAC Namemethyl (4S)-4-(3,4-dimethoxyphenyl)-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]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H29N3O5/c1-13-6-5-9-24(11-13)12-15-18(20(25)29-4)19(23-21(26)22-15)14-7-8-16(27-2)17(10-14)28-3/h7-8,10,13,19H,5-6,9,11-12H2,1-4H3,(H2,22,23,26)/p+1/t13-,19+/m1/s1
InChIKeyKSWFRTPPWGGEKZ-YJYMSZOUSA-O
XLogP0.80
TPSA90.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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 (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-methoxyphenyl)-6-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7457726
methyl (4S)-4-(3,4-dimethoxyphenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7456966
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 (4R)-4-(4-fluorophenyl)-2-oxo-6-(piperidin-1-ium-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7741102
ethyl (4R)-4-(3,4-dimethoxyphenyl)-6-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7457158
methyl 4-(4-benzoyloxy-3-methoxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846253
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 4-(3-methoxy-4-nonoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846867
methyl 6-ethyl-4-(3-methoxy-4-nonoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846861
methyl 4-(3,4-dimethoxyphenyl)-5-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-6-carboxylate
CID 3103530

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-6-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7457720) is methyl (4S)-4-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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]1c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl (4S)-4-(3,4-dimethoxyphenyl)-6-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is KSWFRTPPWGGEKZ-YJYMSZOUSA-O. The full InChI is InChI=1S/C21H29N3O5/c1-13-6-5-9-24(11-13)12-15-18(20(25)29-4)19(23-21(26)22-15)14-7-8-16(27-2)17(10-14)28-3/h7-8,10,13,19H,5-6,9,11-12H2,1-4H3,(H2,22,23,26)/p+1/t13-,19+/m1/s1.
What are the key properties of methyl (4S)-4-(3,4-dimethoxyphenyl)-6-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl (4S)-4-(3,4-dimethoxyphenyl)-6-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 404.49 g/mol, XLogP of 0.80, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-(3,4-dimethoxyphenyl)-6-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7457720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).