4-N-(1,3-benzothiazol-2-yl)-6-N-butyl-5-nitropyrimidine-4,6-diamine

C15H16N6O2S — CID 23486728

IUPAC4-N-(1,3-benzothiazol-2-yl)-6-N-butyl-5-nitropyrimidine-4,6-diamine
SMILESCCCCNc1ncnc(Nc2nc3ccccc3s2)c1[N+](=O)[O-]
InChIInChI=1S/C15H16N6O2S/c1-2-3-8-16-13-12(21(22)23)14(18-9-17-13)20-15-19-10-6-4-5-7-11(10)24-15/h4-7,9H,2-3,8H2,1H3,(H2,16,17,18,19,20)
InChIKeyAXZYTMSWHJZIJO-UHFFFAOYSA-N
MW344.40 g/mol
LogP3.95
Rot. Bonds7

About 4-N-(1,3-benzothiazol-2-yl)-6-N-butyl-5-nitropyrimidine-4,6-diamine

4-N-(1,3-benzothiazol-2-yl)-6-N-butyl-5-nitropyrimidine-4,6-diamine (PubChem CID 23486728) has the molecular formula C15H16N6O2S and a molecular weight of 344.40 g/mol. Its IUPAC name is 4-N-(1,3-benzothiazol-2-yl)-6-N-butyl-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzothiazol-2-yl)-6-N-butyl-5-nitropyrimidine-4,6-diamine
PubChem CID23486728
Molecular FormulaC15H16N6O2S
Molecular Weight344.40 g/mol
Exact Mass344.11
IUPAC Name4-N-(1,3-benzothiazol-2-yl)-6-N-butyl-5-nitropyrimidine-4,6-diamine
SMILESCCCCNc1ncnc(Nc2nc3ccccc3s2)c1[N+](=O)[O-]
InChIInChI=1S/C15H16N6O2S/c1-2-3-8-16-13-12(21(22)23)14(18-9-17-13)20-15-19-10-6-4-5-7-11(10)24-15/h4-7,9H,2-3,8H2,1H3,(H2,16,17,18,19,20)
InChIKeyAXZYTMSWHJZIJO-UHFFFAOYSA-N
XLogP3.95
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 53.95
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

4-N-(1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 22526031
4-N-(1,3-benzothiazol-2-yl)-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22528588
4-N-(1,3-benzothiazol-2-yl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine
CID 23480145
4-N-benzhydryl-6-N-(1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 22528526
4-N-(1,3-benzothiazol-2-yl)-6-N-(5-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 22528579
6-N-butyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
CID 23486721
4-N-(1,3-benzothiazol-2-yl)-6-N-(2-chloro-3-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 22528610
4-N-(1,3-benzothiazol-2-yl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23484201
6-N-(1,3-benzothiazol-2-yl)-4-N-benzyl-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23477994
6-N-(3-methoxypropyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 22526524
4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487360
5-nitro-4-N,6-N-dipentylpyrimidine-4,6-diamine
CID 4072396

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzothiazol-2-yl)-6-N-butyl-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(1,3-benzothiazol-2-yl)-6-N-butyl-5-nitropyrimidine-4,6-diamine (CID 23486728) is 4-N-(1,3-benzothiazol-2-yl)-6-N-butyl-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(1,3-benzothiazol-2-yl)-6-N-butyl-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(1,3-benzothiazol-2-yl)-6-N-butyl-5-nitropyrimidine-4,6-diamine is CCCCNc1ncnc(Nc2nc3ccccc3s2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(1,3-benzothiazol-2-yl)-6-N-butyl-5-nitropyrimidine-4,6-diamine?
The InChIKey is AXZYTMSWHJZIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O2S/c1-2-3-8-16-13-12(21(22)23)14(18-9-17-13)20-15-19-10-6-4-5-7-11(10)24-15/h4-7,9H,2-3,8H2,1H3,(H2,16,17,18,19,20).
What are the key properties of 4-N-(1,3-benzothiazol-2-yl)-6-N-butyl-5-nitropyrimidine-4,6-diamine?
4-N-(1,3-benzothiazol-2-yl)-6-N-butyl-5-nitropyrimidine-4,6-diamine has a molecular weight of 344.40 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzothiazol-2-yl)-6-N-butyl-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23486728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).