4-N-(3,5-dichlorophenyl)-5-nitropyrimidine-4,6-diamine

C10H7Cl2N5O2 — CID 2959050

IUPAC4-N-(3,5-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
SMILESNc1ncnc(Nc2cc(Cl)cc(Cl)c2)c1[N+](=O)[O-]
InChIInChI=1S/C10H7Cl2N5O2/c11-5-1-6(12)3-7(2-5)16-10-8(17(18)19)9(13)14-4-15-10/h1-4H,(H3,13,14,15,16)
InChIKeyAIQAOHKVPCCRFA-UHFFFAOYSA-N
MW300.11 g/mol
LogP3.02
Rot. Bonds3

About 4-N-(3,5-dichlorophenyl)-5-nitropyrimidine-4,6-diamine

4-N-(3,5-dichlorophenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 2959050) has the molecular formula C10H7Cl2N5O2 and a molecular weight of 300.11 g/mol. Its IUPAC name is 4-N-(3,5-dichlorophenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3,5-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID2959050
Molecular FormulaC10H7Cl2N5O2
Molecular Weight300.11 g/mol
Exact Mass299.00
IUPAC Name4-N-(3,5-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
SMILESNc1ncnc(Nc2cc(Cl)cc(Cl)c2)c1[N+](=O)[O-]
InChIInChI=1S/C10H7Cl2N5O2/c11-5-1-6(12)3-7(2-5)16-10-8(17(18)19)9(13)14-4-15-10/h1-4H,(H3,13,14,15,16)
InChIKeyAIQAOHKVPCCRFA-UHFFFAOYSA-N
XLogP3.02
TPSA106.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.11
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 4-N-(3,5-dichlorophenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3,5-dichlorophenyl)-5-nitropyrimidine-4,6-diamine (CID 2959050) is 4-N-(3,5-dichlorophenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3,5-dichlorophenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3,5-dichlorophenyl)-5-nitropyrimidine-4,6-diamine is Nc1ncnc(Nc2cc(Cl)cc(Cl)c2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(3,5-dichlorophenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is AIQAOHKVPCCRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2N5O2/c11-5-1-6(12)3-7(2-5)16-10-8(17(18)19)9(13)14-4-15-10/h1-4H,(H3,13,14,15,16).
What are the key properties of 4-N-(3,5-dichlorophenyl)-5-nitropyrimidine-4,6-diamine?
4-N-(3,5-dichlorophenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 300.11 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3,5-dichlorophenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 2959050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).