ethyl 2,4-bis(3-hydroxyanilino)pyrimidine-5-carboxylate

C19H18N4O4 — CID 22060485

IUPACethyl 2,4-bis(3-hydroxyanilino)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Nc2cccc(O)c2)nc1Nc1cccc(O)c1
InChIInChI=1S/C19H18N4O4/c1-2-27-18(26)16-11-20-19(22-13-6-4-8-15(25)10-13)23-17(16)21-12-5-3-7-14(24)9-12/h3-11,24-25H,2H2,1H3,(H2,20,21,22,23)
InChIKeyKUPNHMXSMULDNB-UHFFFAOYSA-N
MW366.38 g/mol
LogP3.55
Rot. Bonds6

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

ethyl 2,4-bis(3-hydroxyanilino)pyrimidine-5-carboxylate (PubChem CID 22060485) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is ethyl 2,4-bis(3-hydroxyanilino)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-bis(3-hydroxyanilino)pyrimidine-5-carboxylate
PubChem CID22060485
Molecular FormulaC19H18N4O4
Molecular Weight366.38 g/mol
Exact Mass366.13
IUPAC Nameethyl 2,4-bis(3-hydroxyanilino)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Nc2cccc(O)c2)nc1Nc1cccc(O)c1
InChIInChI=1S/C19H18N4O4/c1-2-27-18(26)16-11-20-19(22-13-6-4-8-15(25)10-13)23-17(16)21-12-5-3-7-14(24)9-12/h3-11,24-25H,2H2,1H3,(H2,20,21,22,23)
InChIKeyKUPNHMXSMULDNB-UHFFFAOYSA-N
XLogP3.55
TPSA116.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-(3-hydroxyanilino)-4-(phenylmethoxyamino)pyrimidine-5-carboxylate
CID 22060720
ethyl 2-chloro-4-(3-hydroxyanilino)pyrimidine-5-carboxylate
CID 22061051
ethyl 2-(2-methoxyanilino)-4-(3-methoxyanilino)pyrimidine-5-carboxylate
CID 171546729
ethyl 4-(3-hydroxyanilino)-8-methylquinoline-3-carboxylate
CID 700745
ethane;ethyl 4-(3-methylanilino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 144591369
ethyl 4-(3-ethoxycarbonyloxyanilino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 9150252
ethyl 4-(3-hydroxyanilino)-6,8-dimethylquinoline-3-carboxylate;hydrochloride
CID 2790780
ethyl 2-methylsulfanyl-4-(3-propanoyloxyanilino)pyrimidine-5-carboxylate
CID 9150222
ethyl 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]iminoacetate
CID 22061087
ethyl 4-[3-[[tert-butyl(dihydroxy)-λ4-sulfanyl]amino]anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate
CID 145296677
ethyl 4-[3-(tert-butylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate
CID 129046598
ethyl 2,4-bis(1H-indazol-7-ylamino)pyrimidine-5-carboxylate
CID 22060714

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-bis(3-hydroxyanilino)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2,4-bis(3-hydroxyanilino)pyrimidine-5-carboxylate (CID 22060485) is ethyl 2,4-bis(3-hydroxyanilino)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2,4-bis(3-hydroxyanilino)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2,4-bis(3-hydroxyanilino)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(Nc2cccc(O)c2)nc1Nc1cccc(O)c1.
What is the InChIKey of ethyl 2,4-bis(3-hydroxyanilino)pyrimidine-5-carboxylate?
The InChIKey is KUPNHMXSMULDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4/c1-2-27-18(26)16-11-20-19(22-13-6-4-8-15(25)10-13)23-17(16)21-12-5-3-7-14(24)9-12/h3-11,24-25H,2H2,1H3,(H2,20,21,22,23).
What are the key properties of ethyl 2,4-bis(3-hydroxyanilino)pyrimidine-5-carboxylate?
ethyl 2,4-bis(3-hydroxyanilino)pyrimidine-5-carboxylate has a molecular weight of 366.38 g/mol, XLogP of 3.55, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-bis(3-hydroxyanilino)pyrimidine-5-carboxylate is sourced from PubChem (CID 22060485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).