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

C19H28N4O4+2 — CID 7457251

IUPACmethyl (4S)-4-(4-methoxyphenyl)-6-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C[NH+]2CC[NH+](C)CC2)NC(=O)N[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C19H26N4O4/c1-22-8-10-23(11-9-22)12-15-16(18(24)27-3)17(21-19(25)20-15)13-4-6-14(26-2)7-5-13/h4-7,17H,8-12H2,1-3H3,(H2,20,21,25)/p+2/t17-/m0/s1
InChIKeyWLZVVVYNUWCIER-KRWDZBQOSA-P
MW376.46 g/mol
LogP-2.11
Rot. Bonds5

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

methyl (4S)-4-(4-methoxyphenyl)-6-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7457251) has the molecular formula C19H28N4O4+2 and a molecular weight of 376.46 g/mol. Its IUPAC name is methyl (4S)-4-(4-methoxyphenyl)-6-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-(4-methoxyphenyl)-6-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7457251
Molecular FormulaC19H28N4O4+2
Molecular Weight376.46 g/mol
Exact Mass376.21
IUPAC Namemethyl (4S)-4-(4-methoxyphenyl)-6-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C[NH+]2CC[NH+](C)CC2)NC(=O)N[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C19H26N4O4/c1-22-8-10-23(11-9-22)12-15-16(18(24)27-3)17(21-19(25)20-15)13-4-6-14(26-2)7-5-13/h4-7,17H,8-12H2,1-3H3,(H2,20,21,25)/p+2/t17-/m0/s1
InChIKeyWLZVVVYNUWCIER-KRWDZBQOSA-P
XLogP-2.11
TPSA85.54 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 5-2.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze methyl (4S)-4-(4-methoxyphenyl)-6-[(4-methylpiperazine-1,4-diium-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 6-ethyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 10755910
methyl (4R)-4-(4-fluorophenyl)-2-oxo-6-(piperidin-1-ium-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7741102
methyl (4S)-6-[(4-methoxyphenoxy)methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7457559
ethyl (4S)-4-(4-methoxyphenyl)-6-[(4-methylpiperidin-1-ium-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7321784
methyl (4S)-4-(4-fluorophenyl)-6-(morpholin-4-ium-4-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7741104
methyl (4R)-4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 677732
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
methyl (4S)-4-(4-methoxyphenyl)-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7457705
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-(3-methoxyphenyl)-6-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7457726
methyl 4-[4-(4-chlorophenoxy)phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845258

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-(4-methoxyphenyl)-6-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 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) is methyl (4S)-4-(4-methoxyphenyl)-6-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4S)-4-(4-methoxyphenyl)-6-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4S)-4-(4-methoxyphenyl)-6-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(C[NH+]2CC[NH+](C)CC2)NC(=O)N[C@H]1c1ccc(OC)cc1.
What is the InChIKey of methyl (4S)-4-(4-methoxyphenyl)-6-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is WLZVVVYNUWCIER-KRWDZBQOSA-P. The full InChI is InChI=1S/C19H26N4O4/c1-22-8-10-23(11-9-22)12-15-16(18(24)27-3)17(21-19(25)20-15)13-4-6-14(26-2)7-5-13/h4-7,17H,8-12H2,1-3H3,(H2,20,21,25)/p+2/t17-/m0/s1.
What are the key properties of methyl (4S)-4-(4-methoxyphenyl)-6-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl (4S)-4-(4-methoxyphenyl)-6-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 376.46 g/mol, XLogP of -2.11, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-(4-methoxyphenyl)-6-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7457251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).