4-N-butan-2-yl-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine

C14H21N7O2 — CID 22538928

IUPAC4-N-butan-2-yl-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine
SMILESCCC(C)Nc1ncnc(NCCCn2ccnc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H21N7O2/c1-3-11(2)19-14-12(21(22)23)13(17-9-18-14)16-5-4-7-20-8-6-15-10-20/h6,8-11H,3-5,7H2,1-2H3,(H2,16,17,18,19)
InChIKeyXKUVUFRUMUBFTP-UHFFFAOYSA-N
MW319.37 g/mol
LogP2.29
Rot. Bonds9

About 4-N-butan-2-yl-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine

4-N-butan-2-yl-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 22538928) has the molecular formula C14H21N7O2 and a molecular weight of 319.37 g/mol. Its IUPAC name is 4-N-butan-2-yl-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-butan-2-yl-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine
PubChem CID22538928
Molecular FormulaC14H21N7O2
Molecular Weight319.37 g/mol
Exact Mass319.18
IUPAC Name4-N-butan-2-yl-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine
SMILESCCC(C)Nc1ncnc(NCCCn2ccnc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H21N7O2/c1-3-11(2)19-14-12(21(22)23)13(17-9-18-14)16-5-4-7-20-8-6-15-10-20/h6,8-11H,3-5,7H2,1-2H3,(H2,16,17,18,19)
InChIKeyXKUVUFRUMUBFTP-UHFFFAOYSA-N
XLogP2.29
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-ethyl-4-N-(1-imidazol-1-ylpropan-2-yl)-5-nitropyrimidine-4,6-diamine
CID 80782851
6-chloro-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine
CID 23477420
4-N-butan-2-yl-6-N-(3-methylbutyl)-5-nitropyrimidine-4,6-diamine
CID 22537941
6-N-(3-imidazol-1-ylpropyl)-4-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494729
4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine
CID 22533991
4-N-butan-2-yl-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23487237
6-(4-ethylphenoxy)-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine
CID 22538977
N-(3-imidazol-1-ylpropyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22538985
4-N-(2,5-difluorophenyl)-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine
CID 22538644
N-(3-imidazol-1-ylpropyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 22538395
1-[3-[[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23486225
4-bromo-N'-[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535496

Frequently Asked Questions

What is the IUPAC name of 4-N-butan-2-yl-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-butan-2-yl-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine (CID 22538928) is 4-N-butan-2-yl-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-butan-2-yl-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-butan-2-yl-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine is CCC(C)Nc1ncnc(NCCCn2ccnc2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-butan-2-yl-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is XKUVUFRUMUBFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N7O2/c1-3-11(2)19-14-12(21(22)23)13(17-9-18-14)16-5-4-7-20-8-6-15-10-20/h6,8-11H,3-5,7H2,1-2H3,(H2,16,17,18,19).
What are the key properties of 4-N-butan-2-yl-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine?
4-N-butan-2-yl-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 319.37 g/mol, XLogP of 2.29, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butan-2-yl-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 22538928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).