ethyl 3-[[5-amino-6-[2-(furan-2-carbonyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate

C18H18N6O4 — CID 19152054

IUPACethyl 3-[[5-amino-6-[2-(furan-2-carbonyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2ncnc(NNC(=O)c3ccco3)c2N)c1
InChIInChI=1S/C18H18N6O4/c1-2-27-18(26)11-5-3-6-12(9-11)22-15-14(19)16(21-10-20-15)23-24-17(25)13-7-4-8-28-13/h3-10H,2,19H2,1H3,(H,24,25)(H2,20,21,22,23)
InChIKeyQIUJHGVFSLYMAC-UHFFFAOYSA-N
MW382.38 g/mol
LogP2.33
Rot. Bonds7

About ethyl 3-[[5-amino-6-[2-(furan-2-carbonyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate

ethyl 3-[[5-amino-6-[2-(furan-2-carbonyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate (PubChem CID 19152054) has the molecular formula C18H18N6O4 and a molecular weight of 382.38 g/mol. Its IUPAC name is ethyl 3-[[5-amino-6-[2-(furan-2-carbonyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[5-amino-6-[2-(furan-2-carbonyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
PubChem CID19152054
Molecular FormulaC18H18N6O4
Molecular Weight382.38 g/mol
Exact Mass382.14
IUPAC Nameethyl 3-[[5-amino-6-[2-(furan-2-carbonyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2ncnc(NNC(=O)c3ccco3)c2N)c1
InChIInChI=1S/C18H18N6O4/c1-2-27-18(26)11-5-3-6-12(9-11)22-15-14(19)16(21-10-20-15)23-24-17(25)13-7-4-8-28-13/h3-10H,2,19H2,1H3,(H,24,25)(H2,20,21,22,23)
InChIKeyQIUJHGVFSLYMAC-UHFFFAOYSA-N
XLogP2.33
TPSA144.40 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[5-amino-6-[2-(furan-2-carbonyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
CID 19152080
ethyl 3-[[5-amino-6-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 19146402
ethyl 3-[[5-amino-6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 19150572
N'-[5-amino-6-(2,3-dimethylanilino)pyrimidin-4-yl]furan-2-carbohydrazide
CID 19143204
N'-[5-amino-6-(propylamino)pyrimidin-4-yl]furan-2-carbohydrazide
CID 19135482
ethyl 3-[[5-amino-6-[(2-chloro-3-pyridinyl)amino]pyrimidin-4-yl]amino]benzoate
CID 19153439
N'-[5-amino-6-[2-(2-phenylacetyl)hydrazinyl]pyrimidin-4-yl]furan-2-carbohydrazide
CID 19152033
ethyl 3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 110430634
ethyl 3-[[5-amino-6-[4-(diethylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzoate
CID 19145358
ethyl 3-[[5-amino-6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 19138472
dimethyl 5-[[6-[2-(furan-2-carbonyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486384
ethyl 3-[[5-amino-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]benzoate
CID 19153422

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-amino-6-[2-(furan-2-carbonyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 3-[[5-amino-6-[2-(furan-2-carbonyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate (CID 19152054) is ethyl 3-[[5-amino-6-[2-(furan-2-carbonyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[5-amino-6-[2-(furan-2-carbonyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 3-[[5-amino-6-[2-(furan-2-carbonyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1cccc(Nc2ncnc(NNC(=O)c3ccco3)c2N)c1.
What is the InChIKey of ethyl 3-[[5-amino-6-[2-(furan-2-carbonyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate?
The InChIKey is QIUJHGVFSLYMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O4/c1-2-27-18(26)11-5-3-6-12(9-11)22-15-14(19)16(21-10-20-15)23-24-17(25)13-7-4-8-28-13/h3-10H,2,19H2,1H3,(H,24,25)(H2,20,21,22,23).
What are the key properties of ethyl 3-[[5-amino-6-[2-(furan-2-carbonyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate?
ethyl 3-[[5-amino-6-[2-(furan-2-carbonyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate has a molecular weight of 382.38 g/mol, XLogP of 2.33, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-amino-6-[2-(furan-2-carbonyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 19152054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).