4-N-butan-2-yl-6-N-(3-methylbutyl)-5-nitropyrimidine-4,6-diamine

C13H23N5O2 — CID 22537941

IUPAC4-N-butan-2-yl-6-N-(3-methylbutyl)-5-nitropyrimidine-4,6-diamine
SMILESCCC(C)Nc1ncnc(NCCC(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C13H23N5O2/c1-5-10(4)17-13-11(18(19)20)12(15-8-16-13)14-7-6-9(2)3/h8-10H,5-7H2,1-4H3,(H2,14,15,16,17)
InChIKeyOOYWVRIWVYUALF-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.05
Rot. Bonds8

About 4-N-butan-2-yl-6-N-(3-methylbutyl)-5-nitropyrimidine-4,6-diamine

4-N-butan-2-yl-6-N-(3-methylbutyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 22537941) has the molecular formula C13H23N5O2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 4-N-butan-2-yl-6-N-(3-methylbutyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-butan-2-yl-6-N-(3-methylbutyl)-5-nitropyrimidine-4,6-diamine
PubChem CID22537941
Molecular FormulaC13H23N5O2
Molecular Weight281.36 g/mol
Exact Mass281.19
IUPAC Name4-N-butan-2-yl-6-N-(3-methylbutyl)-5-nitropyrimidine-4,6-diamine
SMILESCCC(C)Nc1ncnc(NCCC(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C13H23N5O2/c1-5-10(4)17-13-11(18(19)20)12(15-8-16-13)14-7-6-9(2)3/h8-10H,5-7H2,1-4H3,(H2,14,15,16,17)
InChIKeyOOYWVRIWVYUALF-UHFFFAOYSA-N
XLogP3.05
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.05
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-butan-2-yl-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23487237
4-N-[1-(diethylamino)propan-2-yl]-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 80795062
4-N-benzhydryl-6-N-(3-methylbutyl)-5-nitropyrimidine-4,6-diamine
CID 22534558
6-(2,2-dimethylhydrazinyl)-N-(3-methylbutyl)-5-nitropyrimidin-4-amine
CID 22528158
4-N-(4-methylhexan-2-yl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80829684
N-butan-2-yl-6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-amine
CID 22537563
N-butan-2-yl-6-(2,2-dimethylhydrazinyl)-5-nitropyrimidin-4-amine
CID 22528185
4-N-butan-2-yl-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine
CID 22538944
4-N-butan-2-yl-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine
CID 22538928
N-butan-2-yl-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine
CID 22526890
6-(2-methoxyethoxy)-N-(3-methylbutyl)-5-nitropyrimidin-4-amine
CID 82455146
6-N-hexadecyl-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine
CID 23494567

Frequently Asked Questions

What is the IUPAC name of 4-N-butan-2-yl-6-N-(3-methylbutyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-butan-2-yl-6-N-(3-methylbutyl)-5-nitropyrimidine-4,6-diamine (CID 22537941) is 4-N-butan-2-yl-6-N-(3-methylbutyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-butan-2-yl-6-N-(3-methylbutyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-butan-2-yl-6-N-(3-methylbutyl)-5-nitropyrimidine-4,6-diamine is CCC(C)Nc1ncnc(NCCC(C)C)c1[N+](=O)[O-].
What is the InChIKey of 4-N-butan-2-yl-6-N-(3-methylbutyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is OOYWVRIWVYUALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O2/c1-5-10(4)17-13-11(18(19)20)12(15-8-16-13)14-7-6-9(2)3/h8-10H,5-7H2,1-4H3,(H2,14,15,16,17).
What are the key properties of 4-N-butan-2-yl-6-N-(3-methylbutyl)-5-nitropyrimidine-4,6-diamine?
4-N-butan-2-yl-6-N-(3-methylbutyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 281.36 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butan-2-yl-6-N-(3-methylbutyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 22537941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).