4-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-2-pyrimidin-5-yl-1,3-thiazole-5-carboxylic acid

C22H24N4O6S — CID 141190999

IUPAC4-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-2-pyrimidin-5-yl-1,3-thiazole-5-carboxylic acid
SMILESCCOC(=O)CN(Cc1ccc(OC)cc1OC)Cc1nc(-c2cncnc2)sc1C(=O)O
InChIInChI=1S/C22H24N4O6S/c1-4-32-19(27)12-26(10-14-5-6-16(30-2)7-18(14)31-3)11-17-20(22(28)29)33-21(25-17)15-8-23-13-24-9-15/h5-9,13H,4,10-12H2,1-3H3,(H,28,29)
InChIKeyQNNVPAVPPKGKSB-UHFFFAOYSA-N
MW472.52 g/mol
LogP2.88
Rot. Bonds11

About 4-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-2-pyrimidin-5-yl-1,3-thiazole-5-carboxylic acid

4-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-2-pyrimidin-5-yl-1,3-thiazole-5-carboxylic acid (PubChem CID 141190999) has the molecular formula C22H24N4O6S and a molecular weight of 472.52 g/mol. Its IUPAC name is 4-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-2-pyrimidin-5-yl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-2-pyrimidin-5-yl-1,3-thiazole-5-carboxylic acid
PubChem CID141190999
Molecular FormulaC22H24N4O6S
Molecular Weight472.52 g/mol
Exact Mass472.14
IUPAC Name4-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-2-pyrimidin-5-yl-1,3-thiazole-5-carboxylic acid
SMILESCCOC(=O)CN(Cc1ccc(OC)cc1OC)Cc1nc(-c2cncnc2)sc1C(=O)O
InChIInChI=1S/C22H24N4O6S/c1-4-32-19(27)12-26(10-14-5-6-16(30-2)7-18(14)31-3)11-17-20(22(28)29)33-21(25-17)15-8-23-13-24-9-15/h5-9,13H,4,10-12H2,1-3H3,(H,28,29)
InChIKeyQNNVPAVPPKGKSB-UHFFFAOYSA-N
XLogP2.88
TPSA123.97 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-2-pyrimidin-5-yl-1,3-thiazole-5-carboxylic acid 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

4-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-2-(4-phenoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 157121525
ethyl 2-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-4-hydroxybenzoate
CID 67110496
ethyl 4-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxylate
CID 67531325
methyl 2-[(4-amino-3-pyridinyl)methyl-[(2,4-dimethoxyphenyl)methyl]amino]acetate
CID 139401063
ethyl 5-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-3-methyl-1,2-oxazole-4-carboxylate
CID 67530941
N-[(2,4-dimethoxyphenyl)methyl]-2-(4-ethoxyphenyl)-N,4-dimethyl-1,3-thiazole-5-carboxamide
CID 55605894
ethyl 4-(2,4-dimethoxyphenyl)-3-oxobutanoate
CID 45156317
4-ethyl-2-[(4-methoxy-2-methylphenyl)methyl]-1,3-thiazole-5-carboxylic acid
CID 83969621
4-ethyl-2-[4-(3-methoxyphenoxy)phenyl]-1,3-thiazole-5-carboxylic acid
CID 20987539
2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]acetic acid
CID 39364524
2-[(2,4-dimethoxyphenyl)methyl-methylamino]acetic acid
CID 60712632
2-(3-ethoxy-4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20991152

Frequently Asked Questions

What is the IUPAC name of 4-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-2-pyrimidin-5-yl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-2-pyrimidin-5-yl-1,3-thiazole-5-carboxylic acid (CID 141190999) is 4-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-2-pyrimidin-5-yl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-2-pyrimidin-5-yl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-2-pyrimidin-5-yl-1,3-thiazole-5-carboxylic acid is CCOC(=O)CN(Cc1ccc(OC)cc1OC)Cc1nc(-c2cncnc2)sc1C(=O)O.
What is the InChIKey of 4-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-2-pyrimidin-5-yl-1,3-thiazole-5-carboxylic acid?
The InChIKey is QNNVPAVPPKGKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O6S/c1-4-32-19(27)12-26(10-14-5-6-16(30-2)7-18(14)31-3)11-17-20(22(28)29)33-21(25-17)15-8-23-13-24-9-15/h5-9,13H,4,10-12H2,1-3H3,(H,28,29).
What are the key properties of 4-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-2-pyrimidin-5-yl-1,3-thiazole-5-carboxylic acid?
4-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-2-pyrimidin-5-yl-1,3-thiazole-5-carboxylic acid has a molecular weight of 472.52 g/mol, XLogP of 2.88, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-2-pyrimidin-5-yl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 141190999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).