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

C19H16N6O2S — CID 23477994

IUPAC6-N-(1,3-benzothiazol-2-yl)-4-N-benzyl-4-N-methyl-5-nitropyrimidine-4,6-diamine
SMILESCN(Cc1ccccc1)c1ncnc(Nc2nc3ccccc3s2)c1[N+](=O)[O-]
InChIInChI=1S/C19H16N6O2S/c1-24(11-13-7-3-2-4-8-13)18-16(25(26)27)17(20-12-21-18)23-19-22-14-9-5-6-10-15(14)28-19/h2-10,12H,11H2,1H3,(H,20,21,22,23)
InChIKeyHVPDRLSMVQYDHB-UHFFFAOYSA-N
MW392.44 g/mol
LogP4.37
Rot. Bonds6

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

6-N-(1,3-benzothiazol-2-yl)-4-N-benzyl-4-N-methyl-5-nitropyrimidine-4,6-diamine (PubChem CID 23477994) has the molecular formula C19H16N6O2S and a molecular weight of 392.44 g/mol. Its IUPAC name is 6-N-(1,3-benzothiazol-2-yl)-4-N-benzyl-4-N-methyl-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(1,3-benzothiazol-2-yl)-4-N-benzyl-4-N-methyl-5-nitropyrimidine-4,6-diamine
PubChem CID23477994
Molecular FormulaC19H16N6O2S
Molecular Weight392.44 g/mol
Exact Mass392.11
IUPAC Name6-N-(1,3-benzothiazol-2-yl)-4-N-benzyl-4-N-methyl-5-nitropyrimidine-4,6-diamine
SMILESCN(Cc1ccccc1)c1ncnc(Nc2nc3ccccc3s2)c1[N+](=O)[O-]
InChIInChI=1S/C19H16N6O2S/c1-24(11-13-7-3-2-4-8-13)18-16(25(26)27)17(20-12-21-18)23-19-22-14-9-5-6-10-15(14)28-19/h2-10,12H,11H2,1H3,(H,20,21,22,23)
InChIKeyHVPDRLSMVQYDHB-UHFFFAOYSA-N
XLogP4.37
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-benzyl-6-N-(4-ethylphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23477908
4-N-(1,3-benzothiazol-2-yl)-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22528588
4-N-benzyl-6-N-(2,5-dimethylphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23477921
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-butyl-5-nitropyrimidine-4,6-diamine
CID 23486728
4-N-benzyl-6-N-(2,5-dichlorophenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23478001
6-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 22526972
4-N-benzyl-4-N-methyl-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 23477932
4-N-(1,3-benzothiazol-2-yl)-6-N-(5-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 22528579
4-N-(1,3-benzothiazol-2-yl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23484201
4-N-(1,3-benzothiazol-2-yl)-6-N-(2-chloro-3-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 22528610
4-[[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 23477989

Frequently Asked Questions

What is the IUPAC name of 6-N-(1,3-benzothiazol-2-yl)-4-N-benzyl-4-N-methyl-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-(1,3-benzothiazol-2-yl)-4-N-benzyl-4-N-methyl-5-nitropyrimidine-4,6-diamine (CID 23477994) is 6-N-(1,3-benzothiazol-2-yl)-4-N-benzyl-4-N-methyl-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(1,3-benzothiazol-2-yl)-4-N-benzyl-4-N-methyl-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(1,3-benzothiazol-2-yl)-4-N-benzyl-4-N-methyl-5-nitropyrimidine-4,6-diamine is CN(Cc1ccccc1)c1ncnc(Nc2nc3ccccc3s2)c1[N+](=O)[O-].
What is the InChIKey of 6-N-(1,3-benzothiazol-2-yl)-4-N-benzyl-4-N-methyl-5-nitropyrimidine-4,6-diamine?
The InChIKey is HVPDRLSMVQYDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O2S/c1-24(11-13-7-3-2-4-8-13)18-16(25(26)27)17(20-12-21-18)23-19-22-14-9-5-6-10-15(14)28-19/h2-10,12H,11H2,1H3,(H,20,21,22,23).
What are the key properties of 6-N-(1,3-benzothiazol-2-yl)-4-N-benzyl-4-N-methyl-5-nitropyrimidine-4,6-diamine?
6-N-(1,3-benzothiazol-2-yl)-4-N-benzyl-4-N-methyl-5-nitropyrimidine-4,6-diamine has a molecular weight of 392.44 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(1,3-benzothiazol-2-yl)-4-N-benzyl-4-N-methyl-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23477994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).