ethyl 6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H22ClN3O3S — CID 24567386

IUPACethyl 6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN(C)Cc2ccc(Cl)s2)NC(=O)NC1c1ccccc1
InChIInChI=1S/C20H22ClN3O3S/c1-3-27-19(25)17-15(12-24(2)11-14-9-10-16(21)28-14)22-20(26)23-18(17)13-7-5-4-6-8-13/h4-10,18H,3,11-12H2,1-2H3,(H2,22,23,26)
InChIKeyHQTUHVYXEPIQGY-UHFFFAOYSA-N
MW419.93 g/mol
LogP3.70
Rot. Bonds7

About ethyl 6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 24567386) has the molecular formula C20H22ClN3O3S and a molecular weight of 419.93 g/mol. Its IUPAC name is ethyl 6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID24567386
Molecular FormulaC20H22ClN3O3S
Molecular Weight419.93 g/mol
Exact Mass419.11
IUPAC Nameethyl 6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN(C)Cc2ccc(Cl)s2)NC(=O)NC1c1ccccc1
InChIInChI=1S/C20H22ClN3O3S/c1-3-27-19(25)17-15(12-24(2)11-14-9-10-16(21)28-14)22-20(26)23-18(17)13-7-5-4-6-8-13/h4-10,18H,3,11-12H2,1-2H3,(H2,22,23,26)
InChIKeyHQTUHVYXEPIQGY-UHFFFAOYSA-N
XLogP3.70
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl (4R)-6-[[benzyl(methyl)amino]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51607719
ethyl (4R)-6-(iodomethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1109021
ethyl 6-[[methyl-[(2,3,4-trimethoxyphenyl)methyl]amino]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24565642
ethyl 6-[(4-ethylpiperazin-1-yl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42913390
ethyl 6-[[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46561806
ethyl (4S)-6-(morpholin-4-ylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92852636
ethyl 4-(4-methoxyphenyl)-6-[(N-methylanilino)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18196215
ethyl 6-(aminomethyl)-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 71682288
ethyl (4S)-6-[(N-ethylanilino)methyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92690788
ethyl (4R)-6-[(N-ethylanilino)methyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92690787
ethyl (4R)-6-[(4-hydroxybenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7866735
ethyl (4R)-6-(cyclopentylsulfanylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7542841

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 24567386) is ethyl 6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN(C)Cc2ccc(Cl)s2)NC(=O)NC1c1ccccc1.
What is the InChIKey of ethyl 6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is HQTUHVYXEPIQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3S/c1-3-27-19(25)17-15(12-24(2)11-14-9-10-16(21)28-14)22-20(26)23-18(17)13-7-5-4-6-8-13/h4-10,18H,3,11-12H2,1-2H3,(H2,22,23,26).
What are the key properties of ethyl 6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 419.93 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 24567386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).