ethyl 6-(2,3-dimethoxyphenyl)-3-methyl-4-[[methyl(propyl)amino]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C21H31N3O5 — CID 42821454

IUPACethyl 6-(2,3-dimethoxyphenyl)-3-methyl-4-[[methyl(propyl)amino]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCN(C)CC1=C(C(=O)OCC)C(c2cccc(OC)c2OC)NC(=O)N1C
InChIInChI=1S/C21H31N3O5/c1-7-12-23(3)13-15-17(20(25)29-8-2)18(22-21(26)24(15)4)14-10-9-11-16(27-5)19(14)28-6/h9-11,18H,7-8,12-13H2,1-6H3,(H,22,26)
InChIKeyBKNQWSBAGYSOKI-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.56
Rot. Bonds9

About ethyl 6-(2,3-dimethoxyphenyl)-3-methyl-4-[[methyl(propyl)amino]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate

ethyl 6-(2,3-dimethoxyphenyl)-3-methyl-4-[[methyl(propyl)amino]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42821454) has the molecular formula C21H31N3O5 and a molecular weight of 405.50 g/mol. Its IUPAC name is ethyl 6-(2,3-dimethoxyphenyl)-3-methyl-4-[[methyl(propyl)amino]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2,3-dimethoxyphenyl)-3-methyl-4-[[methyl(propyl)amino]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42821454
Molecular FormulaC21H31N3O5
Molecular Weight405.50 g/mol
Exact Mass405.23
IUPAC Nameethyl 6-(2,3-dimethoxyphenyl)-3-methyl-4-[[methyl(propyl)amino]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCN(C)CC1=C(C(=O)OCC)C(c2cccc(OC)c2OC)NC(=O)N1C
InChIInChI=1S/C21H31N3O5/c1-7-12-23(3)13-15-17(20(25)29-8-2)18(22-21(26)24(15)4)14-10-9-11-16(27-5)19(14)28-6/h9-11,18H,7-8,12-13H2,1-6H3,(H,22,26)
InChIKeyBKNQWSBAGYSOKI-UHFFFAOYSA-N
XLogP2.56
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 6-(2,3-dimethoxyphenyl)-3-methyl-4-[[methyl(propyl)amino]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl (6R)-6-(2,3-dimethoxyphenyl)-3-methyl-4-(morpholin-4-ylmethyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93138867
ethyl 6-(2,4-dichlorophenyl)-3-methyl-4-[[methyl(propyl)amino]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821471
ethyl (4R)-4-(2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 818245
ethyl 4-[[benzyl(methyl)amino]methyl]-3-methyl-6-(2-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821491
ethyl (6S)-6-(2,3-dimethoxyphenyl)-3-methyl-2-oxo-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93143456
ethyl (6R)-4-[[(3R)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-6-(2,3-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 98174578
ethyl 6-(2-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2864928
ethyl (4S)-4-(2,3-dimethoxyphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92665283
ethyl 4-[[ethyl(methyl)amino]methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821595
ethyl (6S)-6-(2-chlorophenyl)-4-[(2-methoxyphenoxy)methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93158201
ethyl 4-(2,3-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3101092
ethyl 4-[(3-chlorophenoxy)methyl]-6-(2-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 46002996

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2,3-dimethoxyphenyl)-3-methyl-4-[[methyl(propyl)amino]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-(2,3-dimethoxyphenyl)-3-methyl-4-[[methyl(propyl)amino]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 42821454) is ethyl 6-(2,3-dimethoxyphenyl)-3-methyl-4-[[methyl(propyl)amino]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-(2,3-dimethoxyphenyl)-3-methyl-4-[[methyl(propyl)amino]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-(2,3-dimethoxyphenyl)-3-methyl-4-[[methyl(propyl)amino]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCCN(C)CC1=C(C(=O)OCC)C(c2cccc(OC)c2OC)NC(=O)N1C.
What is the InChIKey of ethyl 6-(2,3-dimethoxyphenyl)-3-methyl-4-[[methyl(propyl)amino]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is BKNQWSBAGYSOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O5/c1-7-12-23(3)13-15-17(20(25)29-8-2)18(22-21(26)24(15)4)14-10-9-11-16(27-5)19(14)28-6/h9-11,18H,7-8,12-13H2,1-6H3,(H,22,26).
What are the key properties of ethyl 6-(2,3-dimethoxyphenyl)-3-methyl-4-[[methyl(propyl)amino]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl 6-(2,3-dimethoxyphenyl)-3-methyl-4-[[methyl(propyl)amino]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 405.50 g/mol, XLogP of 2.56, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2,3-dimethoxyphenyl)-3-methyl-4-[[methyl(propyl)amino]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42821454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).