4-N-(3-chlorophenyl)-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine

C15H11ClN6O2 — CID 23482003

IUPAC4-N-(3-chlorophenyl)-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2ccncc2)ncnc1Nc1cccc(Cl)c1
InChIInChI=1S/C15H11ClN6O2/c16-10-2-1-3-12(8-10)21-15-13(22(23)24)14(18-9-19-15)20-11-4-6-17-7-5-11/h1-9H,(H2,17,18,19,20,21)
InChIKeyKQUVWBNLYVSBIO-UHFFFAOYSA-N
MW342.75 g/mol
LogP3.92
Rot. Bonds5

About 4-N-(3-chlorophenyl)-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine

4-N-(3-chlorophenyl)-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine (PubChem CID 23482003) has the molecular formula C15H11ClN6O2 and a molecular weight of 342.75 g/mol. Its IUPAC name is 4-N-(3-chlorophenyl)-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-chlorophenyl)-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine
PubChem CID23482003
Molecular FormulaC15H11ClN6O2
Molecular Weight342.75 g/mol
Exact Mass342.06
IUPAC Name4-N-(3-chlorophenyl)-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2ccncc2)ncnc1Nc1cccc(Cl)c1
InChIInChI=1S/C15H11ClN6O2/c16-10-2-1-3-12(8-10)21-15-13(22(23)24)14(18-9-19-15)20-11-4-6-17-7-5-11/h1-9H,(H2,17,18,19,20,21)
InChIKeyKQUVWBNLYVSBIO-UHFFFAOYSA-N
XLogP3.92
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.75
LogP ≤ 53.92
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-(3-chlorophenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 22532492
4-N-(3-methylphenyl)-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 23482002
6-N-(3-chlorophenyl)-4-N-(3,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22532574
6-N-(3-chlorophenyl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
CID 22531660
6-(2-tert-butylhydrazinyl)-N-(3-chlorophenyl)-5-nitropyrimidin-4-amine
CID 22532548
6-N-(3-chlorophenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22531902
4-N-(3-chlorophenyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487347
4-N-(3-chlorophenyl)-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23481319
6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-N-pyridin-4-ylpyrimidin-4-amine
CID 23481936
6-N-(3-chlorophenyl)-4-N-(2,5-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22532572
N-(3-chlorophenyl)-5-nitro-6-phenoxypyrimidin-4-amine
CID 22532545
2-[[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
CID 23493321

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chlorophenyl)-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-chlorophenyl)-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine (CID 23482003) is 4-N-(3-chlorophenyl)-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-chlorophenyl)-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-chlorophenyl)-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine is O=[N+]([O-])c1c(Nc2ccncc2)ncnc1Nc1cccc(Cl)c1.
What is the InChIKey of 4-N-(3-chlorophenyl)-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine?
The InChIKey is KQUVWBNLYVSBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN6O2/c16-10-2-1-3-12(8-10)21-15-13(22(23)24)14(18-9-19-15)20-11-4-6-17-7-5-11/h1-9H,(H2,17,18,19,20,21).
What are the key properties of 4-N-(3-chlorophenyl)-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine?
4-N-(3-chlorophenyl)-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine has a molecular weight of 342.75 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chlorophenyl)-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 23482003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).