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

C21H30N3O4+ — CID 7321784

IUPACethyl (4S)-4-(4-methoxyphenyl)-6-[(4-methylpiperidin-1-ium-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C[NH+]2CCC(C)CC2)NC(=O)N[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C21H29N3O4/c1-4-28-20(25)18-17(13-24-11-9-14(2)10-12-24)22-21(26)23-19(18)15-5-7-16(27-3)8-6-15/h5-8,14,19H,4,9-13H2,1-3H3,(H2,22,23,26)/p+1/t19-/m0/s1
InChIKeyWJYXEYXITCUWEX-IBGZPJMESA-O
MW388.49 g/mol
LogP1.18
Rot. Bonds6

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

ethyl (4S)-4-(4-methoxyphenyl)-6-[(4-methylpiperidin-1-ium-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7321784) has the molecular formula C21H30N3O4+ and a molecular weight of 388.49 g/mol. Its IUPAC name is ethyl (4S)-4-(4-methoxyphenyl)-6-[(4-methylpiperidin-1-ium-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-(4-methoxyphenyl)-6-[(4-methylpiperidin-1-ium-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7321784
Molecular FormulaC21H30N3O4+
Molecular Weight388.49 g/mol
Exact Mass388.22
IUPAC Nameethyl (4S)-4-(4-methoxyphenyl)-6-[(4-methylpiperidin-1-ium-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C[NH+]2CCC(C)CC2)NC(=O)N[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C21H29N3O4/c1-4-28-20(25)18-17(13-24-11-9-14(2)10-12-24)22-21(26)23-19(18)15-5-7-16(27-3)8-6-15/h5-8,14,19H,4,9-13H2,1-3H3,(H2,22,23,26)/p+1/t19-/m0/s1
InChIKeyWJYXEYXITCUWEX-IBGZPJMESA-O
XLogP1.18
TPSA81.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze ethyl (4S)-4-(4-methoxyphenyl)-6-[(4-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-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7457251
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
ethyl (4S)-4-(4-methoxyphenyl)-6-[(4-methylphenyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1258460
ethyl 4-(4-methoxyphenyl)-6-(2-methylbutanoyloxymethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55517547
ethyl 4,6-bis(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2864538
ethyl 4-(4-methoxyphenyl)-6-[(N-methylanilino)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18196215
ethyl (4R)-4-(4-chlorophenyl)-6-[(4-methoxybenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41173612
ethyl (4S)-4-(4-chlorophenyl)-6-[(4-methoxybenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41173616
ethyl 4-(4-methoxyphenyl)-6-[[1-(4-methoxyphenyl)ethyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55552321
ethyl 6-[(1-hydroxycyclopentanecarbonyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55701636
ethyl (4R)-4-(4-methoxyphenyl)-2-oxo-6-[(4-prop-2-enylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184572
methyl 6-ethyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 10755910

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(4-methoxyphenyl)-6-[(4-methylpiperidin-1-ium-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-4-(4-methoxyphenyl)-6-[(4-methylpiperidin-1-ium-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7321784) is ethyl (4S)-4-(4-methoxyphenyl)-6-[(4-methylpiperidin-1-ium-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-4-(4-methoxyphenyl)-6-[(4-methylpiperidin-1-ium-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-4-(4-methoxyphenyl)-6-[(4-methylpiperidin-1-ium-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C[NH+]2CCC(C)CC2)NC(=O)N[C@H]1c1ccc(OC)cc1.
What is the InChIKey of ethyl (4S)-4-(4-methoxyphenyl)-6-[(4-methylpiperidin-1-ium-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is WJYXEYXITCUWEX-IBGZPJMESA-O. The full InChI is InChI=1S/C21H29N3O4/c1-4-28-20(25)18-17(13-24-11-9-14(2)10-12-24)22-21(26)23-19(18)15-5-7-16(27-3)8-6-15/h5-8,14,19H,4,9-13H2,1-3H3,(H2,22,23,26)/p+1/t19-/m0/s1.
What are the key properties of ethyl (4S)-4-(4-methoxyphenyl)-6-[(4-methylpiperidin-1-ium-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-4-(4-methoxyphenyl)-6-[(4-methylpiperidin-1-ium-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 388.49 g/mol, XLogP of 1.18, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-(4-methoxyphenyl)-6-[(4-methylpiperidin-1-ium-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7321784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).