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

C19H18ClN5O2 — CID 19147988

IUPACethyl 2-[[5-amino-6-(2-chloroanilino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1ncnc(Nc2ccccc2Cl)c1N
InChIInChI=1S/C19H18ClN5O2/c1-2-27-19(26)12-7-3-5-9-14(12)24-17-16(21)18(23-11-22-17)25-15-10-6-4-8-13(15)20/h3-11H,2,21H2,1H3,(H2,22,23,24,25)
InChIKeyNKWLWFZCIPKIDC-UHFFFAOYSA-N
MW383.84 g/mol
LogP4.38
Rot. Bonds6

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

ethyl 2-[[5-amino-6-(2-chloroanilino)pyrimidin-4-yl]amino]benzoate (PubChem CID 19147988) has the molecular formula C19H18ClN5O2 and a molecular weight of 383.84 g/mol. Its IUPAC name is ethyl 2-[[5-amino-6-(2-chloroanilino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[5-amino-6-(2-chloroanilino)pyrimidin-4-yl]amino]benzoate
PubChem CID19147988
Molecular FormulaC19H18ClN5O2
Molecular Weight383.84 g/mol
Exact Mass383.11
IUPAC Nameethyl 2-[[5-amino-6-(2-chloroanilino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1ncnc(Nc2ccccc2Cl)c1N
InChIInChI=1S/C19H18ClN5O2/c1-2-27-19(26)12-7-3-5-9-14(12)24-17-16(21)18(23-11-22-17)25-15-10-6-4-8-13(15)20/h3-11H,2,21H2,1H3,(H2,22,23,24,25)
InChIKeyNKWLWFZCIPKIDC-UHFFFAOYSA-N
XLogP4.38
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]amino]benzoate
CID 19149867
ethyl 2-[[5-amino-6-(2-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 19147874
ethyl 2-[[5-amino-6-(ethylamino)pyrimidin-4-yl]amino]benzoate
CID 19135337
ethyl 2-[[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 22546738
ethyl 2-[[5-amino-6-(2,2-diphenylhydrazinyl)pyrimidin-4-yl]amino]benzoate
CID 19146679
ethyl 2-[[5-amino-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]benzoate
CID 22545282
ethyl 2-[[5-amino-6-(2,4-difluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 19153895
ethyl 2-[[5-amino-6-[2-(furan-2-carbonyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
CID 19152080
4-N,6-N-bis(2-chlorophenyl)pyrimidine-4,5,6-triamine
CID 19147893
ethyl 2-[[6-(2,4-dichloroanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22534196
N'-[5-amino-6-(2-ethoxyanilino)pyrimidin-4-yl]-2-chlorobenzohydrazide
CID 19151344
ethyl 2-[[5-amino-6-[bis(2-cyanoethyl)amino]pyrimidin-4-yl]amino]benzoate
CID 19141549

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-amino-6-(2-chloroanilino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[5-amino-6-(2-chloroanilino)pyrimidin-4-yl]amino]benzoate (CID 19147988) is ethyl 2-[[5-amino-6-(2-chloroanilino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[5-amino-6-(2-chloroanilino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[5-amino-6-(2-chloroanilino)pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1ncnc(Nc2ccccc2Cl)c1N.
What is the InChIKey of ethyl 2-[[5-amino-6-(2-chloroanilino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is NKWLWFZCIPKIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O2/c1-2-27-19(26)12-7-3-5-9-14(12)24-17-16(21)18(23-11-22-17)25-15-10-6-4-8-13(15)20/h3-11H,2,21H2,1H3,(H2,22,23,24,25).
What are the key properties of ethyl 2-[[5-amino-6-(2-chloroanilino)pyrimidin-4-yl]amino]benzoate?
ethyl 2-[[5-amino-6-(2-chloroanilino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 383.84 g/mol, XLogP of 4.38, 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-chloroanilino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 19147988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).