2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidine-5-carboxylic acid

C18H15Cl2N7O4 — CID 22142478

IUPAC2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidine-5-carboxylic acid
SMILESNc1nc(NCCNc2ncc(C(=O)O)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H15Cl2N7O4/c19-9-1-2-10(12(20)7-9)15-11(17(28)29)8-24-18(26-15)23-6-5-22-14-4-3-13(27(30)31)16(21)25-14/h1-4,7-8H,5-6H2,(H,28,29)(H3,21,22,25)(H,23,24,26)
InChIKeyHMIBYGQETLDTHY-UHFFFAOYSA-N
MW464.27 g/mol
LogP3.56
Rot. Bonds8

About 2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidine-5-carboxylic acid

2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidine-5-carboxylic acid (PubChem CID 22142478) has the molecular formula C18H15Cl2N7O4 and a molecular weight of 464.27 g/mol. Its IUPAC name is 2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidine-5-carboxylic acid
PubChem CID22142478
Molecular FormulaC18H15Cl2N7O4
Molecular Weight464.27 g/mol
Exact Mass463.06
IUPAC Name2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidine-5-carboxylic acid
SMILESNc1nc(NCCNc2ncc(C(=O)O)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H15Cl2N7O4/c19-9-1-2-10(12(20)7-9)15-11(17(28)29)8-24-18(26-15)23-6-5-22-14-4-3-13(27(30)31)16(21)25-14/h1-4,7-8H,5-6H2,(H,28,29)(H3,21,22,25)(H,23,24,26)
InChIKeyHMIBYGQETLDTHY-UHFFFAOYSA-N
XLogP3.56
TPSA169.19 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.27
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidine-5-carboxylic acid (CID 22142478) is 2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidine-5-carboxylic acid is Nc1nc(NCCNc2ncc(C(=O)O)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidine-5-carboxylic acid?
The InChIKey is HMIBYGQETLDTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N7O4/c19-9-1-2-10(12(20)7-9)15-11(17(28)29)8-24-18(26-15)23-6-5-22-14-4-3-13(27(30)31)16(21)25-14/h1-4,7-8H,5-6H2,(H,28,29)(H3,21,22,25)(H,23,24,26).
What are the key properties of 2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidine-5-carboxylic acid?
2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidine-5-carboxylic acid has a molecular weight of 464.27 g/mol, XLogP of 3.56, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 22142478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).