methane;methyl 3-[[(6-amino-5-nitro-2-pyrazol-1-ylpyrimidin-4-yl)-ethoxycarbonylamino]methyl]benzoate;methyl 3-[(4-amino-6-oxo-2-pyrazol-1-yl-5H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]benzoate;oxygen(2-)

C39H43N13O10-2 — CID 167582928

IUPACmethane;methyl 3-[[(6-amino-5-nitro-2-pyrazol-1-ylpyrimidin-4-yl)-ethoxycarbonylamino]methyl]benzoate;methyl 3-[(4-amino-6-oxo-2-pyrazol-1-yl-5H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]benzoate;oxygen(2-)
SMILESC.C.CCOC(=O)N(Cc1cccc(C(=O)OC)c1)c1nc(-n2cccn2)nc(N)c1[N+](=O)[O-].COC(=O)c1cccc(CN2C(=O)Cc3c(N)nc(-n4cccn4)nc32)c1.[O-2]
InChIInChI=1S/C19H19N7O6.C18H16N6O3.2CH4.O/c1-3-32-19(28)24(11-12-6-4-7-13(10-12)17(27)31-2)16-14(26(29)30)15(20)22-18(23-16)25-9-5-8-21-25;1-27-17(26)12-5-2-4-11(8-12)10-23-14(25)9-13-15(19)21-18(22-16(13)23)24-7-3-6-20-24;;;/h4-10H,3,11H2,1-2H3,(H2,20,22,23);2-8H,9-10H2,1H3,(H2,19,21,22);2*1H4;/q;;;;-2
InChIKeyUDYXLAAOTRSJQF-UHFFFAOYSA-N
MW853.85 g/mol
LogP4.38
Rot. Bonds11

About methane;methyl 3-[[(6-amino-5-nitro-2-pyrazol-1-ylpyrimidin-4-yl)-ethoxycarbonylamino]methyl]benzoate;methyl 3-[(4-amino-6-oxo-2-pyrazol-1-yl-5H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]benzoate;oxygen(2-)

methane;methyl 3-[[(6-amino-5-nitro-2-pyrazol-1-ylpyrimidin-4-yl)-ethoxycarbonylamino]methyl]benzoate;methyl 3-[(4-amino-6-oxo-2-pyrazol-1-yl-5H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]benzoate;oxygen(2-) (PubChem CID 167582928) has the molecular formula C39H43N13O10-2 and a molecular weight of 853.85 g/mol. Its IUPAC name is methane;methyl 3-[[(6-amino-5-nitro-2-pyrazol-1-ylpyrimidin-4-yl)-ethoxycarbonylamino]methyl]benzoate;methyl 3-[(4-amino-6-oxo-2-pyrazol-1-yl-5H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]benzoate;oxygen(2-).

Molecular Properties

Compound Namemethane;methyl 3-[[(6-amino-5-nitro-2-pyrazol-1-ylpyrimidin-4-yl)-ethoxycarbonylamino]methyl]benzoate;methyl 3-[(4-amino-6-oxo-2-pyrazol-1-yl-5H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]benzoate;oxygen(2-)
PubChem CID167582928
Molecular FormulaC39H43N13O10-2
Molecular Weight853.85 g/mol
Exact Mass853.33
IUPAC Namemethane;methyl 3-[[(6-amino-5-nitro-2-pyrazol-1-ylpyrimidin-4-yl)-ethoxycarbonylamino]methyl]benzoate;methyl 3-[(4-amino-6-oxo-2-pyrazol-1-yl-5H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]benzoate;oxygen(2-)
SMILESC.C.CCOC(=O)N(Cc1cccc(C(=O)OC)c1)c1nc(-n2cccn2)nc(N)c1[N+](=O)[O-].COC(=O)c1cccc(CN2C(=O)Cc3c(N)nc(-n4cccn4)nc32)c1.[O-2]
InChIInChI=1S/C19H19N7O6.C18H16N6O3.2CH4.O/c1-3-32-19(28)24(11-12-6-4-7-13(10-12)17(27)31-2)16-14(26(29)30)15(20)22-18(23-16)25-9-5-8-21-25;1-27-17(26)12-5-2-4-11(8-12)10-23-14(25)9-13-15(19)21-18(22-16(13)23)24-7-3-6-20-24;;;/h4-10H,3,11H2,1-2H3,(H2,20,22,23);2-8H,9-10H2,1H3,(H2,19,21,22);2*1H4;/q;;;;-2
InChIKeyUDYXLAAOTRSJQF-UHFFFAOYSA-N
XLogP4.38
TPSA313.33 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.85
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methane;methyl 3-[[(6-amino-5-nitro-2-pyrazol-1-ylpyrimidin-4-yl)-ethoxycarbonylamino]methyl]benzoate;methyl 3-[(4-amino-6-oxo-2-pyrazol-1-yl-5H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]benzoate;oxygen(2-) with MolForge

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Related Compounds

4-amino-7-[[3-(1-methoxyethenyl)phenyl]methyl]-2-pyrazol-1-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 159951330
ethyl N-[2-amino-6-(methylamino)-3-nitro-4-pyridinyl]-N-benzylcarbamate;methanamine
CID 160966999
4-amino-7-[(3-ethylphenyl)methyl]-2-(1H-pyrazol-5-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 159255276
CID 158176465
CID 158176465
ethyl N-(2-amino-6-bromo-3-nitro-4-pyridinyl)-N-benzylcarbamate
CID 86614485
methyl 3-[(2-methyl-6-nitro-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate
CID 126471940
ethyl 3-[(2,2-dimethyl-6-nitro-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)methyl]benzoate
CID 110832001
ethyl N-[2-amino-3-nitro-6-(trifluoromethyl)-4-pyridinyl]-N-benzylcarbamate
CID 67454545
methyl 3-[(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate
CID 23411196
ethyl 2-[(6-amino-2-carboniodidoyl-5-nitropyrimidin-4-yl)-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate
CID 89052846
4-amino-2-(oxolan-2-ylmethylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one;ethyl 2-[[6-amino-5-nitro-2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate;methane
CID 158859748
ethyl 4-[(3-methoxycarbonylphenyl)methyl]piperazine-1-carboxylate
CID 78789966

Frequently Asked Questions

What is the IUPAC name of methane;methyl 3-[[(6-amino-5-nitro-2-pyrazol-1-ylpyrimidin-4-yl)-ethoxycarbonylamino]methyl]benzoate;methyl 3-[(4-amino-6-oxo-2-pyrazol-1-yl-5H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]benzoate;oxygen(2-)?
The IUPAC name of methane;methyl 3-[[(6-amino-5-nitro-2-pyrazol-1-ylpyrimidin-4-yl)-ethoxycarbonylamino]methyl]benzoate;methyl 3-[(4-amino-6-oxo-2-pyrazol-1-yl-5H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]benzoate;oxygen(2-) (CID 167582928) is methane;methyl 3-[[(6-amino-5-nitro-2-pyrazol-1-ylpyrimidin-4-yl)-ethoxycarbonylamino]methyl]benzoate;methyl 3-[(4-amino-6-oxo-2-pyrazol-1-yl-5H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]benzoate;oxygen(2-).
What is the SMILES notation for methane;methyl 3-[[(6-amino-5-nitro-2-pyrazol-1-ylpyrimidin-4-yl)-ethoxycarbonylamino]methyl]benzoate;methyl 3-[(4-amino-6-oxo-2-pyrazol-1-yl-5H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]benzoate;oxygen(2-)?
The canonical SMILES for methane;methyl 3-[[(6-amino-5-nitro-2-pyrazol-1-ylpyrimidin-4-yl)-ethoxycarbonylamino]methyl]benzoate;methyl 3-[(4-amino-6-oxo-2-pyrazol-1-yl-5H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]benzoate;oxygen(2-) is C.C.CCOC(=O)N(Cc1cccc(C(=O)OC)c1)c1nc(-n2cccn2)nc(N)c1[N+](=O)[O-].COC(=O)c1cccc(CN2C(=O)Cc3c(N)nc(-n4cccn4)nc32)c1.[O-2].
What is the InChIKey of methane;methyl 3-[[(6-amino-5-nitro-2-pyrazol-1-ylpyrimidin-4-yl)-ethoxycarbonylamino]methyl]benzoate;methyl 3-[(4-amino-6-oxo-2-pyrazol-1-yl-5H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]benzoate;oxygen(2-)?
The InChIKey is UDYXLAAOTRSJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O6.C18H16N6O3.2CH4.O/c1-3-32-19(28)24(11-12-6-4-7-13(10-12)17(27)31-2)16-14(26(29)30)15(20)22-18(23-16)25-9-5-8-21-25;1-27-17(26)12-5-2-4-11(8-12)10-23-14(25)9-13-15(19)21-18(22-16(13)23)24-7-3-6-20-24;;;/h4-10H,3,11H2,1-2H3,(H2,20,22,23);2-8H,9-10H2,1H3,(H2,19,21,22);2*1H4;/q;;;;-2.
What are the key properties of methane;methyl 3-[[(6-amino-5-nitro-2-pyrazol-1-ylpyrimidin-4-yl)-ethoxycarbonylamino]methyl]benzoate;methyl 3-[(4-amino-6-oxo-2-pyrazol-1-yl-5H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]benzoate;oxygen(2-)?
methane;methyl 3-[[(6-amino-5-nitro-2-pyrazol-1-ylpyrimidin-4-yl)-ethoxycarbonylamino]methyl]benzoate;methyl 3-[(4-amino-6-oxo-2-pyrazol-1-yl-5H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]benzoate;oxygen(2-) has a molecular weight of 853.85 g/mol, XLogP of 4.38, 11 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 3-[[(6-amino-5-nitro-2-pyrazol-1-ylpyrimidin-4-yl)-ethoxycarbonylamino]methyl]benzoate;methyl 3-[(4-amino-6-oxo-2-pyrazol-1-yl-5H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]benzoate;oxygen(2-) is sourced from PubChem (CID 167582928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).