6-N-butyl-4-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine

C14H15Cl2N5O2 — CID 23485415

IUPAC6-N-butyl-4-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
SMILESCCCCNc1ncnc(Nc2ccc(Cl)c(Cl)c2)c1[N+](=O)[O-]
InChIInChI=1S/C14H15Cl2N5O2/c1-2-3-6-17-13-12(21(22)23)14(19-8-18-13)20-9-4-5-10(15)11(16)7-9/h4-5,7-8H,2-3,6H2,1H3,(H2,17,18,19,20)
InChIKeyICNMYWKOUHIWJO-UHFFFAOYSA-N
MW356.21 g/mol
LogP4.65
Rot. Bonds7

About 6-N-butyl-4-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine

6-N-butyl-4-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23485415) has the molecular formula C14H15Cl2N5O2 and a molecular weight of 356.21 g/mol. Its IUPAC name is 6-N-butyl-4-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-butyl-4-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID23485415
Molecular FormulaC14H15Cl2N5O2
Molecular Weight356.21 g/mol
Exact Mass355.06
IUPAC Name6-N-butyl-4-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
SMILESCCCCNc1ncnc(Nc2ccc(Cl)c(Cl)c2)c1[N+](=O)[O-]
InChIInChI=1S/C14H15Cl2N5O2/c1-2-3-6-17-13-12(21(22)23)14(19-8-18-13)20-9-4-5-10(15)11(16)7-9/h4-5,7-8H,2-3,6H2,1H3,(H2,17,18,19,20)
InChIKeyICNMYWKOUHIWJO-UHFFFAOYSA-N
XLogP4.65
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-N-(4-bromophenyl)-6-N-butyl-5-nitropyrimidine-4,6-diamine
CID 23486754
4-N-tert-butyl-6-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23478645
4-N-(4-bromo-3-chlorophenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 107617798
4-N-(3-chlorophenyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487347
5-nitro-4-N,6-N-dipentylpyrimidine-4,6-diamine
CID 4072396
4-N-(3,4-dichlorophenyl)-6-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23485511
4-N-(2,4-dichlorophenyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487362
6-N-hexadecyl-5-nitro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23494556
4-N-(2,5-dichlorophenyl)-6-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23485490
N-butyl-6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-amine
CID 23486807
N-hexadecyl-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine
CID 23494443
4-N-(5-chloro-2-pyridinyl)-6-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23485493

Frequently Asked Questions

What is the IUPAC name of 6-N-butyl-4-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-butyl-4-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine (CID 23485415) is 6-N-butyl-4-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-butyl-4-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-butyl-4-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine is CCCCNc1ncnc(Nc2ccc(Cl)c(Cl)c2)c1[N+](=O)[O-].
What is the InChIKey of 6-N-butyl-4-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is ICNMYWKOUHIWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2N5O2/c1-2-3-6-17-13-12(21(22)23)14(19-8-18-13)20-9-4-5-10(15)11(16)7-9/h4-5,7-8H,2-3,6H2,1H3,(H2,17,18,19,20).
What are the key properties of 6-N-butyl-4-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine?
6-N-butyl-4-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 356.21 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-butyl-4-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23485415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).