4-N-(3,5-dichlorophenyl)-6-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine

C20H13Cl2N5O2 — CID 23483538

IUPAC4-N-(3,5-dichlorophenyl)-6-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2cc(Cl)cc(Cl)c2)ncnc1Nc1cccc2ccccc12
InChIInChI=1S/C20H13Cl2N5O2/c21-13-8-14(22)10-15(9-13)25-19-18(27(28)29)20(24-11-23-19)26-17-7-3-5-12-4-1-2-6-16(12)17/h1-11H,(H2,23,24,25,26)
InChIKeyZTWJAXUKOOFRPW-UHFFFAOYSA-N
MW426.26 g/mol
LogP6.33
Rot. Bonds5

About 4-N-(3,5-dichlorophenyl)-6-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine

4-N-(3,5-dichlorophenyl)-6-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine (PubChem CID 23483538) has the molecular formula C20H13Cl2N5O2 and a molecular weight of 426.26 g/mol. Its IUPAC name is 4-N-(3,5-dichlorophenyl)-6-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3,5-dichlorophenyl)-6-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
PubChem CID23483538
Molecular FormulaC20H13Cl2N5O2
Molecular Weight426.26 g/mol
Exact Mass425.04
IUPAC Name4-N-(3,5-dichlorophenyl)-6-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2cc(Cl)cc(Cl)c2)ncnc1Nc1cccc2ccccc12
InChIInChI=1S/C20H13Cl2N5O2/c21-13-8-14(22)10-15(9-13)25-19-18(27(28)29)20(24-11-23-19)26-17-7-3-5-12-4-1-2-6-16(12)17/h1-11H,(H2,23,24,25,26)
InChIKeyZTWJAXUKOOFRPW-UHFFFAOYSA-N
XLogP6.33
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.26
LogP ≤ 56.33
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-(3,5-dichlorophenyl)-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 23483626
4-N-(3,5-dichlorophenyl)-5-nitro-6-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 23483536
6-(2,2-dimethylhydrazinyl)-N-naphthalen-1-yl-5-nitropyrimidin-4-amine
CID 22527503
4-[[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22527627
6-N-naphthalen-1-yl-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 22527211
4-N-(4-methyl-2-pyridinyl)-6-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
CID 23483758
6-N-(3-chlorophenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22531902
N-(3,5-dichlorophenyl)-6-hydrazinyl-5-nitropyrimidin-4-amine
CID 23483587
6-N-naphthalen-1-yl-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
CID 22527520
6-N-butyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
CID 23486721
methyl 2-[[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22527508
6-N-(3,5-dichlorophenyl)-5-nitro-4-N-(1-phenylethyl)pyrimidine-4,6-diamine
CID 23483543

Frequently Asked Questions

What is the IUPAC name of 4-N-(3,5-dichlorophenyl)-6-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3,5-dichlorophenyl)-6-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine (CID 23483538) is 4-N-(3,5-dichlorophenyl)-6-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3,5-dichlorophenyl)-6-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3,5-dichlorophenyl)-6-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine is O=[N+]([O-])c1c(Nc2cc(Cl)cc(Cl)c2)ncnc1Nc1cccc2ccccc12.
What is the InChIKey of 4-N-(3,5-dichlorophenyl)-6-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine?
The InChIKey is ZTWJAXUKOOFRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2N5O2/c21-13-8-14(22)10-15(9-13)25-19-18(27(28)29)20(24-11-23-19)26-17-7-3-5-12-4-1-2-6-16(12)17/h1-11H,(H2,23,24,25,26).
What are the key properties of 4-N-(3,5-dichlorophenyl)-6-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine?
4-N-(3,5-dichlorophenyl)-6-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine has a molecular weight of 426.26 g/mol, XLogP of 6.33, 5 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)-6-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23483538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).