methyl 4-[(4E)-4-[(2-amino-6-oxo-1H-pyrimidin-4-yl)hydrazinylidene]pentyl]benzoate

C17H21N5O3 — CID 135443760

IUPACmethyl 4-[(4E)-4-[(2-amino-6-oxo-1H-pyrimidin-4-yl)hydrazinylidene]pentyl]benzoate
SMILESCOC(=O)c1ccc(CCC/C(C)=N/Nc2cc(=O)[nH]c(N)n2)cc1
InChIInChI=1S/C17H21N5O3/c1-11(21-22-14-10-15(23)20-17(18)19-14)4-3-5-12-6-8-13(9-7-12)16(24)25-2/h6-10H,3-5H2,1-2H3,(H4,18,19,20,22,23)/b21-11+
InChIKeyQAKQBWPPCBJEJI-SRZZPIQSSA-N
MW343.39 g/mol
LogP1.95
Rot. Bonds7

About methyl 4-[(4E)-4-[(2-amino-6-oxo-1H-pyrimidin-4-yl)hydrazinylidene]pentyl]benzoate

methyl 4-[(4E)-4-[(2-amino-6-oxo-1H-pyrimidin-4-yl)hydrazinylidene]pentyl]benzoate (PubChem CID 135443760) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is methyl 4-[(4E)-4-[(2-amino-6-oxo-1H-pyrimidin-4-yl)hydrazinylidene]pentyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4E)-4-[(2-amino-6-oxo-1H-pyrimidin-4-yl)hydrazinylidene]pentyl]benzoate
PubChem CID135443760
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Namemethyl 4-[(4E)-4-[(2-amino-6-oxo-1H-pyrimidin-4-yl)hydrazinylidene]pentyl]benzoate
SMILESCOC(=O)c1ccc(CCC/C(C)=N/Nc2cc(=O)[nH]c(N)n2)cc1
InChIInChI=1S/C17H21N5O3/c1-11(21-22-14-10-15(23)20-17(18)19-14)4-3-5-12-6-8-13(9-7-12)16(24)25-2/h6-10H,3-5H2,1-2H3,(H4,18,19,20,22,23)/b21-11+
InChIKeyQAKQBWPPCBJEJI-SRZZPIQSSA-N
XLogP1.95
TPSA122.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
methyl 4-[2-(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate
CID 135405210
methyl 4-[(4E)-4-(hydroxymethylidene)-5-oxohexyl]benzoate
CID 134922745
2-amino-4-(2,2-dimethoxyethylamino)-1H-pyrimidin-6-one
CID 136776198
methyl 4-[3-(4-fluorophenyl)propyl]benzoate
CID 58531347
3-(4-methoxycarbonylphenyl)propylazanium
CID 154715672
methyl 4-[2-(5-oxo-1,2-dihydropyrazol-3-yl)ethyl]benzoate
CID 91320640
methyl 4-[4-(6-oxoheptyl)phenyl]benzoate
CID 142052369
3-(4-methoxycarbonylphenyl)propanoic acid
CID 22716688
methyl 4-[3-[2-(acetyloxymethyl)-3,5-dichloro-6-oxo-1-pyridinyl]propyl]benzoate
CID 59405981
methyl 4-[3-(3-aminopropanoylamino)propyl]benzoate
CID 70362485
methyl 4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)methyl-methylcarbamoyl]benzoate
CID 137150170

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4E)-4-[(2-amino-6-oxo-1H-pyrimidin-4-yl)hydrazinylidene]pentyl]benzoate?
The IUPAC name of methyl 4-[(4E)-4-[(2-amino-6-oxo-1H-pyrimidin-4-yl)hydrazinylidene]pentyl]benzoate (CID 135443760) is methyl 4-[(4E)-4-[(2-amino-6-oxo-1H-pyrimidin-4-yl)hydrazinylidene]pentyl]benzoate.
What is the SMILES notation for methyl 4-[(4E)-4-[(2-amino-6-oxo-1H-pyrimidin-4-yl)hydrazinylidene]pentyl]benzoate?
The canonical SMILES for methyl 4-[(4E)-4-[(2-amino-6-oxo-1H-pyrimidin-4-yl)hydrazinylidene]pentyl]benzoate is COC(=O)c1ccc(CCC/C(C)=N/Nc2cc(=O)[nH]c(N)n2)cc1.
What is the InChIKey of methyl 4-[(4E)-4-[(2-amino-6-oxo-1H-pyrimidin-4-yl)hydrazinylidene]pentyl]benzoate?
The InChIKey is QAKQBWPPCBJEJI-SRZZPIQSSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-11(21-22-14-10-15(23)20-17(18)19-14)4-3-5-12-6-8-13(9-7-12)16(24)25-2/h6-10H,3-5H2,1-2H3,(H4,18,19,20,22,23)/b21-11+.
What are the key properties of methyl 4-[(4E)-4-[(2-amino-6-oxo-1H-pyrimidin-4-yl)hydrazinylidene]pentyl]benzoate?
methyl 4-[(4E)-4-[(2-amino-6-oxo-1H-pyrimidin-4-yl)hydrazinylidene]pentyl]benzoate has a molecular weight of 343.39 g/mol, XLogP of 1.95, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4E)-4-[(2-amino-6-oxo-1H-pyrimidin-4-yl)hydrazinylidene]pentyl]benzoate is sourced from PubChem (CID 135443760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).