ethyl 2-chloro-4-(3-hydroxyanilino)pyrimidine-5-carboxylate

C13H12ClN3O3 — CID 22061051

IUPACethyl 2-chloro-4-(3-hydroxyanilino)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Cl)nc1Nc1cccc(O)c1
InChIInChI=1S/C13H12ClN3O3/c1-2-20-12(19)10-7-15-13(14)17-11(10)16-8-4-3-5-9(18)6-8/h3-7,18H,2H2,1H3,(H,15,16,17)
InChIKeyVMKDUJPJRLTLOL-UHFFFAOYSA-N
MW293.71 g/mol
LogP2.76
Rot. Bonds4

About ethyl 2-chloro-4-(3-hydroxyanilino)pyrimidine-5-carboxylate

ethyl 2-chloro-4-(3-hydroxyanilino)pyrimidine-5-carboxylate (PubChem CID 22061051) has the molecular formula C13H12ClN3O3 and a molecular weight of 293.71 g/mol. Its IUPAC name is ethyl 2-chloro-4-(3-hydroxyanilino)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-4-(3-hydroxyanilino)pyrimidine-5-carboxylate
PubChem CID22061051
Molecular FormulaC13H12ClN3O3
Molecular Weight293.71 g/mol
Exact Mass293.06
IUPAC Nameethyl 2-chloro-4-(3-hydroxyanilino)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Cl)nc1Nc1cccc(O)c1
InChIInChI=1S/C13H12ClN3O3/c1-2-20-12(19)10-7-15-13(14)17-11(10)16-8-4-3-5-9(18)6-8/h3-7,18H,2H2,1H3,(H,15,16,17)
InChIKeyVMKDUJPJRLTLOL-UHFFFAOYSA-N
XLogP2.76
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2,4-bis(3-hydroxyanilino)pyrimidine-5-carboxylate
CID 22060485
ethyl 2-(3-hydroxyanilino)-4-(phenylmethoxyamino)pyrimidine-5-carboxylate
CID 22060720
ethyl 4-(3-hydroxyanilino)-8-methylquinoline-3-carboxylate
CID 700745
ethane;ethyl 4-(3-methylanilino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 144591369
ethyl 4-(3-hydroxyanilino)-6,8-dimethylquinoline-3-carboxylate;hydrochloride
CID 2790780
ethyl 2-(2-methoxyanilino)-4-(3-methoxyanilino)pyrimidine-5-carboxylate
CID 171546729
ethyl 4-[(2,5-dichloropyrimidin-4-yl)amino]thiophene-3-carboxylate
CID 170553588
ethyl 4-(3-ethoxycarbonyloxyanilino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 9150252
ethyl 4-[5-[(3-aminophenyl)methoxymethyl]-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-chloropyrimidine-5-carboxylate
CID 171437165
ethyl 2-methylsulfanyl-4-(3-propanoyloxyanilino)pyrimidine-5-carboxylate
CID 9150222
ethyl 2-chloro-4-(cyclohexylamino)pyrimidine-5-carboxylate
CID 135151263
ethyl 7-chloro-4-(3-chloroanilino)quinoline-3-carboxylate
CID 102267989

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-(3-hydroxyanilino)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-chloro-4-(3-hydroxyanilino)pyrimidine-5-carboxylate (CID 22061051) is ethyl 2-chloro-4-(3-hydroxyanilino)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-chloro-4-(3-hydroxyanilino)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-chloro-4-(3-hydroxyanilino)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(Cl)nc1Nc1cccc(O)c1.
What is the InChIKey of ethyl 2-chloro-4-(3-hydroxyanilino)pyrimidine-5-carboxylate?
The InChIKey is VMKDUJPJRLTLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3/c1-2-20-12(19)10-7-15-13(14)17-11(10)16-8-4-3-5-9(18)6-8/h3-7,18H,2H2,1H3,(H,15,16,17).
What are the key properties of ethyl 2-chloro-4-(3-hydroxyanilino)pyrimidine-5-carboxylate?
ethyl 2-chloro-4-(3-hydroxyanilino)pyrimidine-5-carboxylate has a molecular weight of 293.71 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-(3-hydroxyanilino)pyrimidine-5-carboxylate is sourced from PubChem (CID 22061051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).