6-N-(2-chlorophenyl)-4-N-(2,5-dichlorophenyl)-5-nitropyrimidine-4,6-diamine

C16H10Cl3N5O2 — CID 22530775

IUPAC6-N-(2-chlorophenyl)-4-N-(2,5-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2ccccc2Cl)ncnc1Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C16H10Cl3N5O2/c17-9-5-6-11(19)13(7-9)23-16-14(24(25)26)15(20-8-21-16)22-12-4-2-1-3-10(12)18/h1-8H,(H2,20,21,22,23)
InChIKeyCMRFJBUJTILKDH-UHFFFAOYSA-N
MW410.65 g/mol
LogP5.83
Rot. Bonds5

About 6-N-(2-chlorophenyl)-4-N-(2,5-dichlorophenyl)-5-nitropyrimidine-4,6-diamine

6-N-(2-chlorophenyl)-4-N-(2,5-dichlorophenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 22530775) has the molecular formula C16H10Cl3N5O2 and a molecular weight of 410.65 g/mol. Its IUPAC name is 6-N-(2-chlorophenyl)-4-N-(2,5-dichlorophenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(2-chlorophenyl)-4-N-(2,5-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID22530775
Molecular FormulaC16H10Cl3N5O2
Molecular Weight410.65 g/mol
Exact Mass408.99
IUPAC Name6-N-(2-chlorophenyl)-4-N-(2,5-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2ccccc2Cl)ncnc1Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C16H10Cl3N5O2/c17-9-5-6-11(19)13(7-9)23-16-14(24(25)26)15(20-8-21-16)22-12-4-2-1-3-10(12)18/h1-8H,(H2,20,21,22,23)
InChIKeyCMRFJBUJTILKDH-UHFFFAOYSA-N
XLogP5.83
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.65
LogP ≤ 55.83
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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Related Compounds

4-N-(2,5-dichlorophenyl)-6-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23485490
6-N-(3-chloro-4-fluorophenyl)-4-N-(2-chlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22532086
N'-[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22530803
4-N-cyclohexyl-6-N-(2,5-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23487733
4-N-(2,5-dichlorophenyl)-6-N-(2,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22530862
6-N-(2-chlorophenyl)-4-N-cyclopentyl-5-nitropyrimidine-4,6-diamine
CID 22532107
6-N-(4-bromophenyl)-4-N-(2-chlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22532027
4-N-(2-chlorophenyl)-6-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22532025
4-N-benzyl-6-N-(2,5-dichlorophenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23478001
N'-[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
CID 22530819
6-N-(2,5-dichlorophenyl)-4-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 22526342
N'-[6-(2-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22532046

Frequently Asked Questions

What is the IUPAC name of 6-N-(2-chlorophenyl)-4-N-(2,5-dichlorophenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-(2-chlorophenyl)-4-N-(2,5-dichlorophenyl)-5-nitropyrimidine-4,6-diamine (CID 22530775) is 6-N-(2-chlorophenyl)-4-N-(2,5-dichlorophenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(2-chlorophenyl)-4-N-(2,5-dichlorophenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(2-chlorophenyl)-4-N-(2,5-dichlorophenyl)-5-nitropyrimidine-4,6-diamine is O=[N+]([O-])c1c(Nc2ccccc2Cl)ncnc1Nc1cc(Cl)ccc1Cl.
What is the InChIKey of 6-N-(2-chlorophenyl)-4-N-(2,5-dichlorophenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is CMRFJBUJTILKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl3N5O2/c17-9-5-6-11(19)13(7-9)23-16-14(24(25)26)15(20-8-21-16)22-12-4-2-1-3-10(12)18/h1-8H,(H2,20,21,22,23).
What are the key properties of 6-N-(2-chlorophenyl)-4-N-(2,5-dichlorophenyl)-5-nitropyrimidine-4,6-diamine?
6-N-(2-chlorophenyl)-4-N-(2,5-dichlorophenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 410.65 g/mol, XLogP of 5.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(2-chlorophenyl)-4-N-(2,5-dichlorophenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 22530775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).