4-butanimidoyl-2-[2-ethoxy-5-[3-(3-methoxypropyl)azetidin-1-yl]sulfanylphenyl]-5-(methylamino)-1H-pyrimidin-6-one;(1-nitrooxy-7-oxoheptan-2-yl) nitrate

C31H47N7O10S — CID 156738899

IUPAC4-butanimidoyl-2-[2-ethoxy-5-[3-(3-methoxypropyl)azetidin-1-yl]sulfanylphenyl]-5-(methylamino)-1H-pyrimidin-6-one;(1-nitrooxy-7-oxoheptan-2-yl) nitrate
SMILESO=CCCCCC(CO[N+](=O)[O-])O[N+](=O)[O-].[H]/N=C(\CCC)c1nc(-c2cc(SN3CC(CCCOC)C3)ccc2OCC)[nH]c(=O)c1NC
InChIInChI=1S/C24H35N5O3S.C7H12N2O7/c1-5-8-19(25)21-22(26-3)24(30)28-23(27-21)18-13-17(10-11-20(18)32-6-2)33-29-14-16(15-29)9-7-12-31-4;10-5-3-1-2-4-7(16-9(13)14)6-15-8(11)12/h10-11,13,16,25-26H,5-9,12,14-15H2,1-4H3,(H,27,28,30);5,7H,1-4,6H2/b25-19+;
InChIKeyWJIDXUADSHGAEP-LUINMZRLSA-N
MW709.82 g/mol
LogP4.94
Rot. Bonds23

About 4-butanimidoyl-2-[2-ethoxy-5-[3-(3-methoxypropyl)azetidin-1-yl]sulfanylphenyl]-5-(methylamino)-1H-pyrimidin-6-one;(1-nitrooxy-7-oxoheptan-2-yl) nitrate

4-butanimidoyl-2-[2-ethoxy-5-[3-(3-methoxypropyl)azetidin-1-yl]sulfanylphenyl]-5-(methylamino)-1H-pyrimidin-6-one;(1-nitrooxy-7-oxoheptan-2-yl) nitrate (PubChem CID 156738899) has the molecular formula C31H47N7O10S and a molecular weight of 709.82 g/mol. Its IUPAC name is 4-butanimidoyl-2-[2-ethoxy-5-[3-(3-methoxypropyl)azetidin-1-yl]sulfanylphenyl]-5-(methylamino)-1H-pyrimidin-6-one;(1-nitrooxy-7-oxoheptan-2-yl) nitrate.

Molecular Properties

Compound Name4-butanimidoyl-2-[2-ethoxy-5-[3-(3-methoxypropyl)azetidin-1-yl]sulfanylphenyl]-5-(methylamino)-1H-pyrimidin-6-one;(1-nitrooxy-7-oxoheptan-2-yl) nitrate
PubChem CID156738899
Molecular FormulaC31H47N7O10S
Molecular Weight709.82 g/mol
Exact Mass709.31
IUPAC Name4-butanimidoyl-2-[2-ethoxy-5-[3-(3-methoxypropyl)azetidin-1-yl]sulfanylphenyl]-5-(methylamino)-1H-pyrimidin-6-one;(1-nitrooxy-7-oxoheptan-2-yl) nitrate
SMILESO=CCCCCC(CO[N+](=O)[O-])O[N+](=O)[O-].[H]/N=C(\CCC)c1nc(-c2cc(SN3CC(CCCOC)C3)ccc2OCC)[nH]c(=O)c1NC
InChIInChI=1S/C24H35N5O3S.C7H12N2O7/c1-5-8-19(25)21-22(26-3)24(30)28-23(27-21)18-13-17(10-11-20(18)32-6-2)33-29-14-16(15-29)9-7-12-31-4;10-5-3-1-2-4-7(16-9(13)14)6-15-8(11)12/h10-11,13,16,25-26H,5-9,12,14-15H2,1-4H3,(H,27,28,30);5,7H,1-4,6H2/b25-19+;
InChIKeyWJIDXUADSHGAEP-LUINMZRLSA-N
XLogP4.94
TPSA225.14 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.82
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

4-butanimidoyl-2-(5-cyclohexyl-2-ethoxyphenyl)-5-(methylamino)-1H-pyrimidin-6-one
CID 145129183
2-[4-[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-ethoxyphenyl]cyclohex-3-en-1-yl]acetaldehyde
CID 144690230
3-[[1-[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-ethoxyphenyl]sulfonylazetidin-3-yl]amino]propyl nitrate;5-[2-ethoxy-5-[3-(3-hydroxypropylamino)azetidin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 167710532
1-[[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-ethoxyphenyl]methyl]azetidine-3-carboxamide
CID 144690227
2-[4-[[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-ethoxyphenyl]methyl]piperidin-1-yl]acetamide
CID 145129174
3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-propoxybenzenesulfonamide
CID 143550859
3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl 6,7-dinitrooxyheptanoate;3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl 4-nitrooxybutanoate;3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl 6-nitrooxyhexanoate;3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl 5-nitrooxypentanoate
CID 164952358
3-[1-[3-(4-butanimidoyl-6-oxo-1H-pyrimidin-2-yl)-4-ethoxyphenyl]sulfonylazetidin-3-yl]propyl 4-nitrooxybutanoate
CID 167060042
butane;ethane;(E)-N-[1-(2-ethoxy-5-methylphenyl)-2-methylbut-1-enyl]-4-imino-2,3-dimethylhept-2-enamide;methanol;3-(1-methylazetidin-3-yl)propyl 4,5-dinitrooxypentanoate
CID 163290011
5-[2-ethoxy-5-[3-(3-hydroxyazetidin-1-yl)azetidin-1-yl]sulfanylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 156738940
4-ethoxy-N-[1-(4-hydroxybutyl)azetidin-3-yl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;4-ethoxy-N-[1-(2-hydroxyethyl)azetidin-3-yl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;4-ethoxy-N-[1-(3-hydroxypropyl)azetidin-3-yl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;4-ethoxy-N-[1-(3-methoxypropyl)azetidin-3-yl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;2-[3-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]azetidin-1-yl]ethyl nitrate
CID 165012477
2-[4-[4-ethoxy-3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]sulfanylpiperazin-1-yl]ethyl nitrate
CID 145311508

Frequently Asked Questions

What is the IUPAC name of 4-butanimidoyl-2-[2-ethoxy-5-[3-(3-methoxypropyl)azetidin-1-yl]sulfanylphenyl]-5-(methylamino)-1H-pyrimidin-6-one;(1-nitrooxy-7-oxoheptan-2-yl) nitrate?
The IUPAC name of 4-butanimidoyl-2-[2-ethoxy-5-[3-(3-methoxypropyl)azetidin-1-yl]sulfanylphenyl]-5-(methylamino)-1H-pyrimidin-6-one;(1-nitrooxy-7-oxoheptan-2-yl) nitrate (CID 156738899) is 4-butanimidoyl-2-[2-ethoxy-5-[3-(3-methoxypropyl)azetidin-1-yl]sulfanylphenyl]-5-(methylamino)-1H-pyrimidin-6-one;(1-nitrooxy-7-oxoheptan-2-yl) nitrate.
What is the SMILES notation for 4-butanimidoyl-2-[2-ethoxy-5-[3-(3-methoxypropyl)azetidin-1-yl]sulfanylphenyl]-5-(methylamino)-1H-pyrimidin-6-one;(1-nitrooxy-7-oxoheptan-2-yl) nitrate?
The canonical SMILES for 4-butanimidoyl-2-[2-ethoxy-5-[3-(3-methoxypropyl)azetidin-1-yl]sulfanylphenyl]-5-(methylamino)-1H-pyrimidin-6-one;(1-nitrooxy-7-oxoheptan-2-yl) nitrate is O=CCCCCC(CO[N+](=O)[O-])O[N+](=O)[O-].[H]/N=C(\CCC)c1nc(-c2cc(SN3CC(CCCOC)C3)ccc2OCC)[nH]c(=O)c1NC.
What is the InChIKey of 4-butanimidoyl-2-[2-ethoxy-5-[3-(3-methoxypropyl)azetidin-1-yl]sulfanylphenyl]-5-(methylamino)-1H-pyrimidin-6-one;(1-nitrooxy-7-oxoheptan-2-yl) nitrate?
The InChIKey is WJIDXUADSHGAEP-LUINMZRLSA-N. The full InChI is InChI=1S/C24H35N5O3S.C7H12N2O7/c1-5-8-19(25)21-22(26-3)24(30)28-23(27-21)18-13-17(10-11-20(18)32-6-2)33-29-14-16(15-29)9-7-12-31-4;10-5-3-1-2-4-7(16-9(13)14)6-15-8(11)12/h10-11,13,16,25-26H,5-9,12,14-15H2,1-4H3,(H,27,28,30);5,7H,1-4,6H2/b25-19+;.
What are the key properties of 4-butanimidoyl-2-[2-ethoxy-5-[3-(3-methoxypropyl)azetidin-1-yl]sulfanylphenyl]-5-(methylamino)-1H-pyrimidin-6-one;(1-nitrooxy-7-oxoheptan-2-yl) nitrate?
4-butanimidoyl-2-[2-ethoxy-5-[3-(3-methoxypropyl)azetidin-1-yl]sulfanylphenyl]-5-(methylamino)-1H-pyrimidin-6-one;(1-nitrooxy-7-oxoheptan-2-yl) nitrate has a molecular weight of 709.82 g/mol, XLogP of 4.94, 23 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butanimidoyl-2-[2-ethoxy-5-[3-(3-methoxypropyl)azetidin-1-yl]sulfanylphenyl]-5-(methylamino)-1H-pyrimidin-6-one;(1-nitrooxy-7-oxoheptan-2-yl) nitrate is sourced from PubChem (CID 156738899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).