4-N-(4-bromophenyl)-6-N-butyl-5-nitropyrimidine-4,6-diamine

C14H16BrN5O2 — CID 23486754

IUPAC4-N-(4-bromophenyl)-6-N-butyl-5-nitropyrimidine-4,6-diamine
SMILESCCCCNc1ncnc(Nc2ccc(Br)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H16BrN5O2/c1-2-3-8-16-13-12(20(21)22)14(18-9-17-13)19-11-6-4-10(15)5-7-11/h4-7,9H,2-3,8H2,1H3,(H2,16,17,18,19)
InChIKeyXBXFFWMMKFRKQM-UHFFFAOYSA-N
MW366.22 g/mol
LogP4.10
Rot. Bonds7

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

4-N-(4-bromophenyl)-6-N-butyl-5-nitropyrimidine-4,6-diamine (PubChem CID 23486754) has the molecular formula C14H16BrN5O2 and a molecular weight of 366.22 g/mol. Its IUPAC name is 4-N-(4-bromophenyl)-6-N-butyl-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(4-bromophenyl)-6-N-butyl-5-nitropyrimidine-4,6-diamine
PubChem CID23486754
Molecular FormulaC14H16BrN5O2
Molecular Weight366.22 g/mol
Exact Mass365.05
IUPAC Name4-N-(4-bromophenyl)-6-N-butyl-5-nitropyrimidine-4,6-diamine
SMILESCCCCNc1ncnc(Nc2ccc(Br)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H16BrN5O2/c1-2-3-8-16-13-12(20(21)22)14(18-9-17-13)19-11-6-4-10(15)5-7-11/h4-7,9H,2-3,8H2,1H3,(H2,16,17,18,19)
InChIKeyXBXFFWMMKFRKQM-UHFFFAOYSA-N
XLogP4.10
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.22
LogP ≤ 54.10
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

6-N-butyl-4-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23485415
6-N-hexadecyl-5-nitro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23494556
5-nitro-4-N,6-N-dipentylpyrimidine-4,6-diamine
CID 4072396
N-(4-bromophenyl)-6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-amine
CID 22533105
4-N-(4-bromophenyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine
CID 22533157
N-butyl-6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-amine
CID 23486807
4-N-(4-ethylphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine
CID 23482867
N-hexadecyl-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine
CID 23494443
6-N-butyl-4-N-(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine
CID 23486771
6-N-butyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
CID 23486721
6-N-ethyl-4-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23487152
6-N-butyl-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine
CID 23486666

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-bromophenyl)-6-N-butyl-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(4-bromophenyl)-6-N-butyl-5-nitropyrimidine-4,6-diamine (CID 23486754) is 4-N-(4-bromophenyl)-6-N-butyl-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(4-bromophenyl)-6-N-butyl-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(4-bromophenyl)-6-N-butyl-5-nitropyrimidine-4,6-diamine is CCCCNc1ncnc(Nc2ccc(Br)cc2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(4-bromophenyl)-6-N-butyl-5-nitropyrimidine-4,6-diamine?
The InChIKey is XBXFFWMMKFRKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN5O2/c1-2-3-8-16-13-12(20(21)22)14(18-9-17-13)19-11-6-4-10(15)5-7-11/h4-7,9H,2-3,8H2,1H3,(H2,16,17,18,19).
What are the key properties of 4-N-(4-bromophenyl)-6-N-butyl-5-nitropyrimidine-4,6-diamine?
4-N-(4-bromophenyl)-6-N-butyl-5-nitropyrimidine-4,6-diamine has a molecular weight of 366.22 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-bromophenyl)-6-N-butyl-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23486754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).