4-N-(2,4-dichlorophenyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine

C13H13Cl2N5O2 — CID 23487362

IUPAC4-N-(2,4-dichlorophenyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1ncnc(Nc2ccc(Cl)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H13Cl2N5O2/c1-2-5-16-12-11(20(21)22)13(18-7-17-12)19-10-4-3-8(14)6-9(10)15/h3-4,6-7H,2,5H2,1H3,(H2,16,17,18,19)
InChIKeyMKSDLPYXEGPVDS-UHFFFAOYSA-N
MW342.19 g/mol
LogP4.26
Rot. Bonds6

About 4-N-(2,4-dichlorophenyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine

4-N-(2,4-dichlorophenyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine (PubChem CID 23487362) has the molecular formula C13H13Cl2N5O2 and a molecular weight of 342.19 g/mol. Its IUPAC name is 4-N-(2,4-dichlorophenyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2,4-dichlorophenyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
PubChem CID23487362
Molecular FormulaC13H13Cl2N5O2
Molecular Weight342.19 g/mol
Exact Mass341.04
IUPAC Name4-N-(2,4-dichlorophenyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1ncnc(Nc2ccc(Cl)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H13Cl2N5O2/c1-2-5-16-12-11(20(21)22)13(18-7-17-12)19-10-4-3-8(14)6-9(10)15/h3-4,6-7H,2,5H2,1H3,(H2,16,17,18,19)
InChIKeyMKSDLPYXEGPVDS-UHFFFAOYSA-N
XLogP4.26
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 54.26
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-chlorophenyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487347
6-(2-tert-butylhydrazinyl)-N-(2,4-dichlorophenyl)-5-nitropyrimidin-4-amine
CID 22534157
4-N-(2,4-dichlorophenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 22534185
4-N-(2,4-dichlorophenyl)-6-N-(4-iodophenyl)-5-nitropyrimidine-4,6-diamine
CID 22533172
6-N-butyl-4-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23485415
ethyl 2-[[6-(2,4-dichloroanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22534196
4-N-cyclohexyl-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23487762
N-(2,4-dichlorophenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 23490328
4-N-(5-bromo-2-pyridinyl)-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22531303
4-N-(5-chloro-2-methylphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine
CID 23485888
6-N-(2-chlorophenyl)-4-N-(2,5-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22530775
N-(2,4-dichlorophenyl)-6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 22534200

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,4-dichlorophenyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2,4-dichlorophenyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine (CID 23487362) is 4-N-(2,4-dichlorophenyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2,4-dichlorophenyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2,4-dichlorophenyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine is CCCNc1ncnc(Nc2ccc(Cl)cc2Cl)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(2,4-dichlorophenyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine?
The InChIKey is MKSDLPYXEGPVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N5O2/c1-2-5-16-12-11(20(21)22)13(18-7-17-12)19-10-4-3-8(14)6-9(10)15/h3-4,6-7H,2,5H2,1H3,(H2,16,17,18,19).
What are the key properties of 4-N-(2,4-dichlorophenyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine?
4-N-(2,4-dichlorophenyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine has a molecular weight of 342.19 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,4-dichlorophenyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine is sourced from PubChem (CID 23487362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).