dimethyl 5-[[5-amino-6-(4-chlorophenyl)sulfanylpyrimidin-4-yl]amino]benzene-1,3-dicarboxylate

C20H17ClN4O4S — CID 22547577

IUPACdimethyl 5-[[5-amino-6-(4-chlorophenyl)sulfanylpyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(Nc2ncnc(Sc3ccc(Cl)cc3)c2N)cc(C(=O)OC)c1
InChIInChI=1S/C20H17ClN4O4S/c1-28-19(26)11-7-12(20(27)29-2)9-14(8-11)25-17-16(22)18(24-10-23-17)30-15-5-3-13(21)4-6-15/h3-10H,22H2,1-2H3,(H,23,24,25)
InChIKeyRVMFUHNQMUMVCT-UHFFFAOYSA-N
MW444.90 g/mol
LogP4.18
Rot. Bonds6

About dimethyl 5-[[5-amino-6-(4-chlorophenyl)sulfanylpyrimidin-4-yl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[5-amino-6-(4-chlorophenyl)sulfanylpyrimidin-4-yl]amino]benzene-1,3-dicarboxylate (PubChem CID 22547577) has the molecular formula C20H17ClN4O4S and a molecular weight of 444.90 g/mol. Its IUPAC name is dimethyl 5-[[5-amino-6-(4-chlorophenyl)sulfanylpyrimidin-4-yl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[5-amino-6-(4-chlorophenyl)sulfanylpyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
PubChem CID22547577
Molecular FormulaC20H17ClN4O4S
Molecular Weight444.90 g/mol
Exact Mass444.07
IUPAC Namedimethyl 5-[[5-amino-6-(4-chlorophenyl)sulfanylpyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(Nc2ncnc(Sc3ccc(Cl)cc3)c2N)cc(C(=O)OC)c1
InChIInChI=1S/C20H17ClN4O4S/c1-28-19(26)11-7-12(20(27)29-2)9-14(8-11)25-17-16(22)18(24-10-23-17)30-15-5-3-13(21)4-6-15/h3-10H,22H2,1-2H3,(H,23,24,25)
InChIKeyRVMFUHNQMUMVCT-UHFFFAOYSA-N
XLogP4.18
TPSA116.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.90
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze dimethyl 5-[[5-amino-6-(4-chlorophenyl)sulfanylpyrimidin-4-yl]amino]benzene-1,3-dicarboxylate 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

1-[3-[[5-amino-6-(4-chlorophenyl)sulfanylpyrimidin-4-yl]amino]phenyl]ethanone
CID 22547377
6-(4-chlorophenyl)sulfanyl-4-N-(3,5-dichlorophenyl)pyrimidine-4,5-diamine
CID 22544900
dimethyl 5-[[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547670
dimethyl 5-[[5-amino-6-[2-(4-chlorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547683
6-(4-chlorophenyl)sulfanyl-4-N-(4-methoxyphenyl)pyrimidine-4,5-diamine
CID 19136592
4-N-(3-chlorophenyl)-6-(4-chlorophenyl)sulfanylpyrimidine-4,5-diamine
CID 19136585
4-N-(3-chloro-4-fluorophenyl)-6-(4-chlorophenyl)sulfanylpyrimidine-4,5-diamine
CID 19136643
6-(4-chlorophenyl)sulfanyl-4-N-(2,5-dichlorophenyl)pyrimidine-4,5-diamine
CID 19136571
dimethyl 5-[[5-amino-6-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547745
4-N-(3-chlorophenyl)-6-(4-methylphenyl)sulfanylpyrimidine-4,5-diamine
CID 19148358
dimethyl 5-[[5-amino-6-(2-ethylanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22544031
dimethyl 5-[[5-amino-6-(4-methoxyphenoxy)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547756

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[5-amino-6-(4-chlorophenyl)sulfanylpyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[5-amino-6-(4-chlorophenyl)sulfanylpyrimidin-4-yl]amino]benzene-1,3-dicarboxylate (CID 22547577) is dimethyl 5-[[5-amino-6-(4-chlorophenyl)sulfanylpyrimidin-4-yl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[5-amino-6-(4-chlorophenyl)sulfanylpyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[5-amino-6-(4-chlorophenyl)sulfanylpyrimidin-4-yl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(Nc2ncnc(Sc3ccc(Cl)cc3)c2N)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[5-amino-6-(4-chlorophenyl)sulfanylpyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
The InChIKey is RVMFUHNQMUMVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O4S/c1-28-19(26)11-7-12(20(27)29-2)9-14(8-11)25-17-16(22)18(24-10-23-17)30-15-5-3-13(21)4-6-15/h3-10H,22H2,1-2H3,(H,23,24,25).
What are the key properties of dimethyl 5-[[5-amino-6-(4-chlorophenyl)sulfanylpyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[5-amino-6-(4-chlorophenyl)sulfanylpyrimidin-4-yl]amino]benzene-1,3-dicarboxylate has a molecular weight of 444.90 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[5-amino-6-(4-chlorophenyl)sulfanylpyrimidin-4-yl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 22547577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).