4-N-(5-chloro-2-pyridinyl)-6-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine

C15H9Cl3N6O2 — CID 23485493

IUPAC4-N-(5-chloro-2-pyridinyl)-6-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2ccc(Cl)c(Cl)c2)ncnc1Nc1ccc(Cl)cn1
InChIInChI=1S/C15H9Cl3N6O2/c16-8-1-4-12(19-6-8)23-15-13(24(25)26)14(20-7-21-15)22-9-2-3-10(17)11(18)5-9/h1-7H,(H2,19,20,21,22,23)
InChIKeyKBWVASGOIMQWIH-UHFFFAOYSA-N
MW411.64 g/mol
LogP5.23
Rot. Bonds5

About 4-N-(5-chloro-2-pyridinyl)-6-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine

4-N-(5-chloro-2-pyridinyl)-6-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23485493) has the molecular formula C15H9Cl3N6O2 and a molecular weight of 411.64 g/mol. Its IUPAC name is 4-N-(5-chloro-2-pyridinyl)-6-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(5-chloro-2-pyridinyl)-6-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID23485493
Molecular FormulaC15H9Cl3N6O2
Molecular Weight411.64 g/mol
Exact Mass409.99
IUPAC Name4-N-(5-chloro-2-pyridinyl)-6-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2ccc(Cl)c(Cl)c2)ncnc1Nc1ccc(Cl)cn1
InChIInChI=1S/C15H9Cl3N6O2/c16-8-1-4-12(19-6-8)23-15-13(24(25)26)14(20-7-21-15)22-9-2-3-10(17)11(18)5-9/h1-7H,(H2,19,20,21,22,23)
InChIKeyKBWVASGOIMQWIH-UHFFFAOYSA-N
XLogP5.23
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.64
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

4-N-(2,5-dichlorophenyl)-6-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23485490
N-(5-chloro-2-pyridinyl)-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine
CID 22526793
4-N-(5-chloro-2-pyridinyl)-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine
CID 22527942
6-N-(4-chlorophenyl)-4-N-(5-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 22533008
4-N-(3,4-dichlorophenyl)-6-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23485511
6-N-(5-chloro-2-pyridinyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 23487536
4-N-tert-butyl-6-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 23478729
6-N-(5-chloro-2-pyridinyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine
CID 23479683
6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 23495103
4-N-(3-chloro-4-fluorophenyl)-6-N-(3,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22537882
4-N-tert-butyl-6-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23478645
4-N-(5-bromo-2-pyridinyl)-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22531303

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-chloro-2-pyridinyl)-6-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(5-chloro-2-pyridinyl)-6-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine (CID 23485493) is 4-N-(5-chloro-2-pyridinyl)-6-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(5-chloro-2-pyridinyl)-6-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(5-chloro-2-pyridinyl)-6-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine is O=[N+]([O-])c1c(Nc2ccc(Cl)c(Cl)c2)ncnc1Nc1ccc(Cl)cn1.
What is the InChIKey of 4-N-(5-chloro-2-pyridinyl)-6-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is KBWVASGOIMQWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl3N6O2/c16-8-1-4-12(19-6-8)23-15-13(24(25)26)14(20-7-21-15)22-9-2-3-10(17)11(18)5-9/h1-7H,(H2,19,20,21,22,23).
What are the key properties of 4-N-(5-chloro-2-pyridinyl)-6-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine?
4-N-(5-chloro-2-pyridinyl)-6-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 411.64 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-chloro-2-pyridinyl)-6-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23485493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).