2-N-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethyl]-4-(2,4-dichlorophenyl)pyrimidine-2,5-diamine

C17H16Cl2N8O2 — CID 22142459

IUPAC2-N-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethyl]-4-(2,4-dichlorophenyl)pyrimidine-2,5-diamine
SMILESNc1cnc(NCCNc2ccc([N+](=O)[O-])c(N)n2)nc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H16Cl2N8O2/c18-9-1-2-10(11(19)7-9)15-12(20)8-24-17(26-15)23-6-5-22-14-4-3-13(27(28)29)16(21)25-14/h1-4,7-8H,5-6,20H2,(H3,21,22,25)(H,23,24,26)
InChIKeyBVKXXBXPKLKPBC-UHFFFAOYSA-N
MW435.28 g/mol
LogP3.44
Rot. Bonds7

About 2-N-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethyl]-4-(2,4-dichlorophenyl)pyrimidine-2,5-diamine

2-N-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethyl]-4-(2,4-dichlorophenyl)pyrimidine-2,5-diamine (PubChem CID 22142459) has the molecular formula C17H16Cl2N8O2 and a molecular weight of 435.28 g/mol. Its IUPAC name is 2-N-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethyl]-4-(2,4-dichlorophenyl)pyrimidine-2,5-diamine.

Molecular Properties

Compound Name2-N-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethyl]-4-(2,4-dichlorophenyl)pyrimidine-2,5-diamine
PubChem CID22142459
Molecular FormulaC17H16Cl2N8O2
Molecular Weight435.28 g/mol
Exact Mass434.08
IUPAC Name2-N-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethyl]-4-(2,4-dichlorophenyl)pyrimidine-2,5-diamine
SMILESNc1cnc(NCCNc2ccc([N+](=O)[O-])c(N)n2)nc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H16Cl2N8O2/c18-9-1-2-10(11(19)7-9)15-12(20)8-24-17(26-15)23-6-5-22-14-4-3-13(27(28)29)16(21)25-14/h1-4,7-8H,5-6,20H2,(H3,21,22,25)(H,23,24,26)
InChIKeyBVKXXBXPKLKPBC-UHFFFAOYSA-N
XLogP3.44
TPSA157.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.28
LogP ≤ 53.44
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-N-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethyl]-4-(2,4-dichlorophenyl)pyrimidine-2,5-diamine?
The IUPAC name of 2-N-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethyl]-4-(2,4-dichlorophenyl)pyrimidine-2,5-diamine (CID 22142459) is 2-N-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethyl]-4-(2,4-dichlorophenyl)pyrimidine-2,5-diamine.
What is the SMILES notation for 2-N-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethyl]-4-(2,4-dichlorophenyl)pyrimidine-2,5-diamine?
The canonical SMILES for 2-N-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethyl]-4-(2,4-dichlorophenyl)pyrimidine-2,5-diamine is Nc1cnc(NCCNc2ccc([N+](=O)[O-])c(N)n2)nc1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-N-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethyl]-4-(2,4-dichlorophenyl)pyrimidine-2,5-diamine?
The InChIKey is BVKXXBXPKLKPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N8O2/c18-9-1-2-10(11(19)7-9)15-12(20)8-24-17(26-15)23-6-5-22-14-4-3-13(27(28)29)16(21)25-14/h1-4,7-8H,5-6,20H2,(H3,21,22,25)(H,23,24,26).
What are the key properties of 2-N-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethyl]-4-(2,4-dichlorophenyl)pyrimidine-2,5-diamine?
2-N-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethyl]-4-(2,4-dichlorophenyl)pyrimidine-2,5-diamine has a molecular weight of 435.28 g/mol, XLogP of 3.44, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethyl]-4-(2,4-dichlorophenyl)pyrimidine-2,5-diamine is sourced from PubChem (CID 22142459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).