6-N-butyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine

C18H19N5O2 — CID 23486721

IUPAC6-N-butyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
SMILESCCCCNc1ncnc(Nc2cccc3ccccc23)c1[N+](=O)[O-]
InChIInChI=1S/C18H19N5O2/c1-2-3-11-19-17-16(23(24)25)18(21-12-20-17)22-15-10-6-8-13-7-4-5-9-14(13)15/h4-10,12H,2-3,11H2,1H3,(H2,19,20,21,22)
InChIKeyDRWSQKWYPGVYSJ-UHFFFAOYSA-N
MW337.38 g/mol
LogP4.49
Rot. Bonds7

About 6-N-butyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine

6-N-butyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine (PubChem CID 23486721) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is 6-N-butyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-butyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
PubChem CID23486721
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC Name6-N-butyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
SMILESCCCCNc1ncnc(Nc2cccc3ccccc23)c1[N+](=O)[O-]
InChIInChI=1S/C18H19N5O2/c1-2-3-11-19-17-16(23(24)25)18(21-12-20-17)22-15-10-6-8-13-7-4-5-9-14(13)15/h4-10,12H,2-3,11H2,1H3,(H2,19,20,21,22)
InChIKeyDRWSQKWYPGVYSJ-UHFFFAOYSA-N
XLogP4.49
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 54.49
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-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23486845
6-(2,2-dimethylhydrazinyl)-N-naphthalen-1-yl-5-nitropyrimidin-4-amine
CID 22527503
6-N-hexadecyl-4-N-(2-methylquinolin-8-yl)-5-nitropyrimidine-4,6-diamine
CID 23494447
6-N-naphthalen-1-yl-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 22527211
5-nitro-4-N,6-N-dipentylpyrimidine-4,6-diamine
CID 4072396
methyl 2-[[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22527508
4-N-(4-methyl-2-pyridinyl)-6-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
CID 23483758
6-N-hexadecyl-4-N-naphthalen-1-ylpyrimidine-4,5,6-triamine
CID 19142376
4-N-(1,3-benzothiazol-2-yl)-6-N-butyl-5-nitropyrimidine-4,6-diamine
CID 23486728
4-N-ethyl-6-N-hexadecyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
CID 23484392
4-N-(3,5-dichlorophenyl)-6-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
CID 23483538
4-N-(4-bromophenyl)-6-N-butyl-5-nitropyrimidine-4,6-diamine
CID 23486754

Frequently Asked Questions

What is the IUPAC name of 6-N-butyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-butyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine (CID 23486721) is 6-N-butyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-butyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-butyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine is CCCCNc1ncnc(Nc2cccc3ccccc23)c1[N+](=O)[O-].
What is the InChIKey of 6-N-butyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine?
The InChIKey is DRWSQKWYPGVYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2/c1-2-3-11-19-17-16(23(24)25)18(21-12-20-17)22-15-10-6-8-13-7-4-5-9-14(13)15/h4-10,12H,2-3,11H2,1H3,(H2,19,20,21,22).
What are the key properties of 6-N-butyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine?
6-N-butyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine has a molecular weight of 337.38 g/mol, XLogP of 4.49, 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-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23486721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).