dimethyl 5-[[5-amino-6-[2-(4-chlorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate

C21H19ClN6O5 — CID 22547683

IUPACdimethyl 5-[[5-amino-6-[2-(4-chlorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(Nc2ncnc(NNC(=O)c3ccc(Cl)cc3)c2N)cc(C(=O)OC)c1
InChIInChI=1S/C21H19ClN6O5/c1-32-20(30)12-7-13(21(31)33-2)9-15(8-12)26-17-16(23)18(25-10-24-17)27-28-19(29)11-3-5-14(22)6-4-11/h3-10H,23H2,1-2H3,(H,28,29)(H2,24,25,26,27)
InChIKeyCWBACFRSBMXQOQ-UHFFFAOYSA-N
MW470.87 g/mol
LogP2.79
Rot. Bonds7

About dimethyl 5-[[5-amino-6-[2-(4-chlorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[5-amino-6-[2-(4-chlorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate (PubChem CID 22547683) has the molecular formula C21H19ClN6O5 and a molecular weight of 470.87 g/mol. Its IUPAC name is dimethyl 5-[[5-amino-6-[2-(4-chlorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[5-amino-6-[2-(4-chlorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
PubChem CID22547683
Molecular FormulaC21H19ClN6O5
Molecular Weight470.87 g/mol
Exact Mass470.11
IUPAC Namedimethyl 5-[[5-amino-6-[2-(4-chlorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(Nc2ncnc(NNC(=O)c3ccc(Cl)cc3)c2N)cc(C(=O)OC)c1
InChIInChI=1S/C21H19ClN6O5/c1-32-20(30)12-7-13(21(31)33-2)9-15(8-12)26-17-16(23)18(25-10-24-17)27-28-19(29)11-3-5-14(22)6-4-11/h3-10H,23H2,1-2H3,(H,28,29)(H2,24,25,26,27)
InChIKeyCWBACFRSBMXQOQ-UHFFFAOYSA-N
XLogP2.79
TPSA157.56 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.87
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze dimethyl 5-[[5-amino-6-[2-(4-chlorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

N'-[5-amino-6-(3,5-dichloroanilino)pyrimidin-4-yl]-4-methylbenzohydrazide
CID 22545003
dimethyl 5-[[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547670
N'-[5-amino-6-(4-bromoanilino)pyrimidin-4-yl]-4-chlorobenzohydrazide
CID 19148800
dimethyl 5-[[5-amino-6-(4-chlorophenyl)sulfanylpyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547577
N'-[5-amino-6-[2-(4-chlorobenzoyl)hydrazinyl]pyrimidin-4-yl]-4-methylbenzohydrazide
CID 19150707
N'-[5-amino-6-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylbenzohydrazide
CID 22541016
N'-[5-amino-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-4-chlorobenzohydrazide
CID 19151006
N'-[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]-4-methylbenzohydrazide
CID 19150738
N'-[5-amino-6-(2-tert-butylhydrazinyl)pyrimidin-4-yl]-4-chlorobenzohydrazide
CID 19150984
N'-[5-amino-6-(4-methylanilino)pyrimidin-4-yl]-4-methylbenzohydrazide
CID 19148584
N'-[5-amino-6-(3,5-dimethylanilino)pyrimidin-4-yl]-3-chlorobenzohydrazide
CID 22541026
dimethyl 5-[[6-[2-(2,4-dichlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486379

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[5-amino-6-[2-(4-chlorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[5-amino-6-[2-(4-chlorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate (CID 22547683) is dimethyl 5-[[5-amino-6-[2-(4-chlorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[5-amino-6-[2-(4-chlorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[5-amino-6-[2-(4-chlorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(Nc2ncnc(NNC(=O)c3ccc(Cl)cc3)c2N)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[5-amino-6-[2-(4-chlorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
The InChIKey is CWBACFRSBMXQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O5/c1-32-20(30)12-7-13(21(31)33-2)9-15(8-12)26-17-16(23)18(25-10-24-17)27-28-19(29)11-3-5-14(22)6-4-11/h3-10H,23H2,1-2H3,(H,28,29)(H2,24,25,26,27).
What are the key properties of dimethyl 5-[[5-amino-6-[2-(4-chlorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[5-amino-6-[2-(4-chlorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate has a molecular weight of 470.87 g/mol, XLogP of 2.79, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[5-amino-6-[2-(4-chlorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 22547683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).