7-amino-3H-pyrido[3,2-d]pyrimidin-4-one;2-chloro-5-methyl-3-nitropyridine;3,5-diaminopyridine-2-carboxamide;N-(5-methyl-3-nitro-2-pyridinyl)methanimine;phosphoryl trichloride

C26H26Cl4N13O7P — CID 136609237

IUPAC7-amino-3H-pyrido[3,2-d]pyrimidin-4-one;2-chloro-5-methyl-3-nitropyridine;3,5-diaminopyridine-2-carboxamide;N-(5-methyl-3-nitro-2-pyridinyl)methanimine;phosphoryl trichloride
SMILESC=Nc1ncc(C)cc1[N+](=O)[O-].Cc1cnc(Cl)c([N+](=O)[O-])c1.NC(=O)c1ncc(N)cc1N.Nc1cnc2c(=O)[nH]cnc2c1.O=P(Cl)(Cl)Cl
InChIInChI=1S/C7H6N4O.C7H7N3O2.C6H5ClN2O2.C6H8N4O.Cl3OP/c8-4-1-5-6(9-2-4)7(12)11-3-10-5;1-5-3-6(10(11)12)7(8-2)9-4-5;1-4-2-5(9(10)11)6(7)8-3-4;7-3-1-4(8)5(6(9)11)10-2-3;1-5(2,3)4/h1-3H,8H2,(H,10,11,12);3-4H,2H2,1H3;2-3H,1H3;1-2H,7-8H2,(H2,9,11);
InChIKeyGFDSNHPJMUBTMP-UHFFFAOYSA-N
MW805.36 g/mol
LogP5.64
Rot. Bonds4

About 7-amino-3H-pyrido[3,2-d]pyrimidin-4-one;2-chloro-5-methyl-3-nitropyridine;3,5-diaminopyridine-2-carboxamide;N-(5-methyl-3-nitro-2-pyridinyl)methanimine;phosphoryl trichloride

7-amino-3H-pyrido[3,2-d]pyrimidin-4-one;2-chloro-5-methyl-3-nitropyridine;3,5-diaminopyridine-2-carboxamide;N-(5-methyl-3-nitro-2-pyridinyl)methanimine;phosphoryl trichloride (PubChem CID 136609237) has the molecular formula C26H26Cl4N13O7P and a molecular weight of 805.36 g/mol. Its IUPAC name is 7-amino-3H-pyrido[3,2-d]pyrimidin-4-one;2-chloro-5-methyl-3-nitropyridine;3,5-diaminopyridine-2-carboxamide;N-(5-methyl-3-nitro-2-pyridinyl)methanimine;phosphoryl trichloride.

Molecular Properties

Compound Name7-amino-3H-pyrido[3,2-d]pyrimidin-4-one;2-chloro-5-methyl-3-nitropyridine;3,5-diaminopyridine-2-carboxamide;N-(5-methyl-3-nitro-2-pyridinyl)methanimine;phosphoryl trichloride
PubChem CID136609237
Molecular FormulaC26H26Cl4N13O7P
Molecular Weight805.36 g/mol
Exact Mass803.06
IUPAC Name7-amino-3H-pyrido[3,2-d]pyrimidin-4-one;2-chloro-5-methyl-3-nitropyridine;3,5-diaminopyridine-2-carboxamide;N-(5-methyl-3-nitro-2-pyridinyl)methanimine;phosphoryl trichloride
SMILESC=Nc1ncc(C)cc1[N+](=O)[O-].Cc1cnc(Cl)c([N+](=O)[O-])c1.NC(=O)c1ncc(N)cc1N.Nc1cnc2c(=O)[nH]cnc2c1.O=P(Cl)(Cl)Cl
InChIInChI=1S/C7H6N4O.C7H7N3O2.C6H5ClN2O2.C6H8N4O.Cl3OP/c8-4-1-5-6(9-2-4)7(12)11-3-10-5;1-5-3-6(10(11)12)7(8-2)9-4-5;1-4-2-5(9(10)11)6(7)8-3-4;7-3-1-4(8)5(6(9)11)10-2-3;1-5(2,3)4/h1-3H,8H2,(H,10,11,12);3-4H,2H2,1H3;2-3H,1H3;1-2H,7-8H2,(H2,9,11);
InChIKeyGFDSNHPJMUBTMP-UHFFFAOYSA-N
XLogP5.64
TPSA334.17 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.36
LogP ≤ 55.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-amino-3H-pyrido[3,2-d]pyrimidin-4-one;2-chloro-5-methyl-3-nitropyridine;3,5-diaminopyridine-2-carboxamide;N-(5-methyl-3-nitro-2-pyridinyl)methanimine;phosphoryl trichloride?
The IUPAC name of 7-amino-3H-pyrido[3,2-d]pyrimidin-4-one;2-chloro-5-methyl-3-nitropyridine;3,5-diaminopyridine-2-carboxamide;N-(5-methyl-3-nitro-2-pyridinyl)methanimine;phosphoryl trichloride (CID 136609237) is 7-amino-3H-pyrido[3,2-d]pyrimidin-4-one;2-chloro-5-methyl-3-nitropyridine;3,5-diaminopyridine-2-carboxamide;N-(5-methyl-3-nitro-2-pyridinyl)methanimine;phosphoryl trichloride.
What is the SMILES notation for 7-amino-3H-pyrido[3,2-d]pyrimidin-4-one;2-chloro-5-methyl-3-nitropyridine;3,5-diaminopyridine-2-carboxamide;N-(5-methyl-3-nitro-2-pyridinyl)methanimine;phosphoryl trichloride?
The canonical SMILES for 7-amino-3H-pyrido[3,2-d]pyrimidin-4-one;2-chloro-5-methyl-3-nitropyridine;3,5-diaminopyridine-2-carboxamide;N-(5-methyl-3-nitro-2-pyridinyl)methanimine;phosphoryl trichloride is C=Nc1ncc(C)cc1[N+](=O)[O-].Cc1cnc(Cl)c([N+](=O)[O-])c1.NC(=O)c1ncc(N)cc1N.Nc1cnc2c(=O)[nH]cnc2c1.O=P(Cl)(Cl)Cl.
What is the InChIKey of 7-amino-3H-pyrido[3,2-d]pyrimidin-4-one;2-chloro-5-methyl-3-nitropyridine;3,5-diaminopyridine-2-carboxamide;N-(5-methyl-3-nitro-2-pyridinyl)methanimine;phosphoryl trichloride?
The InChIKey is GFDSNHPJMUBTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O.C7H7N3O2.C6H5ClN2O2.C6H8N4O.Cl3OP/c8-4-1-5-6(9-2-4)7(12)11-3-10-5;1-5-3-6(10(11)12)7(8-2)9-4-5;1-4-2-5(9(10)11)6(7)8-3-4;7-3-1-4(8)5(6(9)11)10-2-3;1-5(2,3)4/h1-3H,8H2,(H,10,11,12);3-4H,2H2,1H3;2-3H,1H3;1-2H,7-8H2,(H2,9,11);.
What are the key properties of 7-amino-3H-pyrido[3,2-d]pyrimidin-4-one;2-chloro-5-methyl-3-nitropyridine;3,5-diaminopyridine-2-carboxamide;N-(5-methyl-3-nitro-2-pyridinyl)methanimine;phosphoryl trichloride?
7-amino-3H-pyrido[3,2-d]pyrimidin-4-one;2-chloro-5-methyl-3-nitropyridine;3,5-diaminopyridine-2-carboxamide;N-(5-methyl-3-nitro-2-pyridinyl)methanimine;phosphoryl trichloride has a molecular weight of 805.36 g/mol, XLogP of 5.64, 4 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-3H-pyrido[3,2-d]pyrimidin-4-one;2-chloro-5-methyl-3-nitropyridine;3,5-diaminopyridine-2-carboxamide;N-(5-methyl-3-nitro-2-pyridinyl)methanimine;phosphoryl trichloride is sourced from PubChem (CID 136609237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).