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

C20H20N4O4 — CID 22060720

IUPACethyl 2-(3-hydroxyanilino)-4-(phenylmethoxyamino)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Nc2cccc(O)c2)nc1NOCc1ccccc1
InChIInChI=1S/C20H20N4O4/c1-2-27-19(26)17-12-21-20(22-15-9-6-10-16(25)11-15)23-18(17)24-28-13-14-7-4-3-5-8-14/h3-12,25H,2,13H2,1H3,(H2,21,22,23,24)
InChIKeyYDSJDSWGOVDORY-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.65
Rot. Bonds8

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

ethyl 2-(3-hydroxyanilino)-4-(phenylmethoxyamino)pyrimidine-5-carboxylate (PubChem CID 22060720) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is ethyl 2-(3-hydroxyanilino)-4-(phenylmethoxyamino)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-hydroxyanilino)-4-(phenylmethoxyamino)pyrimidine-5-carboxylate
PubChem CID22060720
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Nameethyl 2-(3-hydroxyanilino)-4-(phenylmethoxyamino)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Nc2cccc(O)c2)nc1NOCc1ccccc1
InChIInChI=1S/C20H20N4O4/c1-2-27-19(26)17-12-21-20(22-15-9-6-10-16(25)11-15)23-18(17)24-28-13-14-7-4-3-5-8-14/h3-12,25H,2,13H2,1H3,(H2,21,22,23,24)
InChIKeyYDSJDSWGOVDORY-UHFFFAOYSA-N
XLogP3.65
TPSA105.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,4-bis(3-hydroxyanilino)pyrimidine-5-carboxylate
CID 22060485
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
ethyl 4-(3-hydroxyanilino)-6,8-dimethylquinoline-3-carboxylate;hydrochloride
CID 2790780
ethyl 4-[3-(carbamothioylamino)propylamino]-2-(3-methylanilino)pyrimidine-5-carboxylate;propanoic acid
CID 175430749
ethyl 2-anilino-4-(4-fluorophenyl)pyrimidine-5-carboxylate
CID 12690152
ethyl 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]iminoacetate
CID 22061087
ethyl 2-methylsulfanyl-4-(3-propanoyloxyanilino)pyrimidine-5-carboxylate
CID 9150222
ethane;ethyl 4-(3-methylanilino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 144591369
ethyl 2-(benzylamino)-4-methylpyrimidine-5-carboxylate
CID 667203
ethyl 2-[3-chloro-4-(1-hydroxy-2-methylpropan-2-yl)anilino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylate
CID 167516550

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-hydroxyanilino)-4-(phenylmethoxyamino)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(3-hydroxyanilino)-4-(phenylmethoxyamino)pyrimidine-5-carboxylate (CID 22060720) is ethyl 2-(3-hydroxyanilino)-4-(phenylmethoxyamino)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(3-hydroxyanilino)-4-(phenylmethoxyamino)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(3-hydroxyanilino)-4-(phenylmethoxyamino)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(Nc2cccc(O)c2)nc1NOCc1ccccc1.
What is the InChIKey of ethyl 2-(3-hydroxyanilino)-4-(phenylmethoxyamino)pyrimidine-5-carboxylate?
The InChIKey is YDSJDSWGOVDORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-2-27-19(26)17-12-21-20(22-15-9-6-10-16(25)11-15)23-18(17)24-28-13-14-7-4-3-5-8-14/h3-12,25H,2,13H2,1H3,(H2,21,22,23,24).
What are the key properties of ethyl 2-(3-hydroxyanilino)-4-(phenylmethoxyamino)pyrimidine-5-carboxylate?
ethyl 2-(3-hydroxyanilino)-4-(phenylmethoxyamino)pyrimidine-5-carboxylate has a molecular weight of 380.40 g/mol, XLogP of 3.65, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-hydroxyanilino)-4-(phenylmethoxyamino)pyrimidine-5-carboxylate is sourced from PubChem (CID 22060720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).