ethyl 2-[[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]amino]benzoate

C19H17Cl2N5O2 — CID 19149867

IUPACethyl 2-[[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1ncnc(Nc2ccc(Cl)cc2Cl)c1N
InChIInChI=1S/C19H17Cl2N5O2/c1-2-28-19(27)12-5-3-4-6-14(12)25-17-16(22)18(24-10-23-17)26-15-8-7-11(20)9-13(15)21/h3-10H,2,22H2,1H3,(H2,23,24,25,26)
InChIKeyNFKSFIBGJXNZAB-UHFFFAOYSA-N
MW418.28 g/mol
LogP5.03
Rot. Bonds6

About ethyl 2-[[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]amino]benzoate

ethyl 2-[[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]amino]benzoate (PubChem CID 19149867) has the molecular formula C19H17Cl2N5O2 and a molecular weight of 418.28 g/mol. Its IUPAC name is ethyl 2-[[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]amino]benzoate
PubChem CID19149867
Molecular FormulaC19H17Cl2N5O2
Molecular Weight418.28 g/mol
Exact Mass417.08
IUPAC Nameethyl 2-[[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1ncnc(Nc2ccc(Cl)cc2Cl)c1N
InChIInChI=1S/C19H17Cl2N5O2/c1-2-28-19(27)12-5-3-4-6-14(12)25-17-16(22)18(24-10-23-17)26-15-8-7-11(20)9-13(15)21/h3-10H,2,22H2,1H3,(H2,23,24,25,26)
InChIKeyNFKSFIBGJXNZAB-UHFFFAOYSA-N
XLogP5.03
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.28
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

ethyl 2-[[5-amino-6-(2-chloroanilino)pyrimidin-4-yl]amino]benzoate
CID 19147988
ethyl 2-[[6-(2,4-dichloroanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22534196
ethyl 2-[[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 22546738
ethyl 2-[[5-amino-6-(2-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 19147874
ethyl 2-[[5-amino-6-(2,4-difluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 19153895
ethyl 2-[[5-amino-6-(ethylamino)pyrimidin-4-yl]amino]benzoate
CID 19135337
ethyl 2-[[5-amino-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]benzoate
CID 22545282
ethyl 2-[[5-amino-6-(2,2-diphenylhydrazinyl)pyrimidin-4-yl]amino]benzoate
CID 19146679
methyl 2-[[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 19146268
dimethyl 5-[[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547670
ethyl 4-[[5-amino-6-(5-chloro-2-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 22547238
N'-[5-amino-6-(2-ethoxyanilino)pyrimidin-4-yl]-2,4-dichlorobenzohydrazide
CID 19151724

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]amino]benzoate (CID 19149867) is ethyl 2-[[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1ncnc(Nc2ccc(Cl)cc2Cl)c1N.
What is the InChIKey of ethyl 2-[[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is NFKSFIBGJXNZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N5O2/c1-2-28-19(27)12-5-3-4-6-14(12)25-17-16(22)18(24-10-23-17)26-15-8-7-11(20)9-13(15)21/h3-10H,2,22H2,1H3,(H2,23,24,25,26).
What are the key properties of ethyl 2-[[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]amino]benzoate?
ethyl 2-[[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 418.28 g/mol, XLogP of 5.03, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 19149867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).