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

C20H16N6O4S — CID 22530538

IUPAC6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
SMILESCc1ccc2nc(Nc3ncnc(Nc4ccc5c(c4)OCCO5)c3[N+](=O)[O-])sc2c1
InChIInChI=1S/C20H16N6O4S/c1-11-2-4-13-16(8-11)31-20(24-13)25-19-17(26(27)28)18(21-10-22-19)23-12-3-5-14-15(9-12)30-7-6-29-14/h2-5,8-10H,6-7H2,1H3,(H2,21,22,23,24,25)
InChIKeyLOOKGAHLZRUJTR-UHFFFAOYSA-N
MW436.45 g/mol
LogP4.56
Rot. Bonds5

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

6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine (PubChem CID 22530538) has the molecular formula C20H16N6O4S and a molecular weight of 436.45 g/mol. Its IUPAC name is 6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
PubChem CID22530538
Molecular FormulaC20H16N6O4S
Molecular Weight436.45 g/mol
Exact Mass436.10
IUPAC Name6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
SMILESCc1ccc2nc(Nc3ncnc(Nc4ccc5c(c4)OCCO5)c3[N+](=O)[O-])sc2c1
InChIInChI=1S/C20H16N6O4S/c1-11-2-4-13-16(8-11)31-20(24-13)25-19-17(26(27)28)18(21-10-22-19)23-12-3-5-14-15(9-12)30-7-6-29-14/h2-5,8-10H,6-7H2,1H3,(H2,21,22,23,24,25)
InChIKeyLOOKGAHLZRUJTR-UHFFFAOYSA-N
XLogP4.56
TPSA124.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

6-N-(3,5-dimethylphenyl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 23479475
6-N-(1,3-benzodioxol-5-yl)-4-N-(1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 23480612
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22530519
4-N-(1,3-benzodioxol-5-yl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-4,6-diamine
CID 23480617
4-N-(1-adamantyl)-6-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 22525762
4-N-(3,4-difluorophenyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-4,6-diamine
CID 22530604
4-N-(2-chlorophenyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-4,6-diamine
CID 22530516
6-N-(2,4-dimethoxyphenyl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 23494973
1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23486115
4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 22526070
N-(6-imidazol-1-yl-5-nitropyrimidin-4-yl)-6-methyl-1,3-benzothiazol-2-amine
CID 22534507
4-N-methyl-6-N-(6-methyl-1,3-benzothiazol-2-yl)-4-N-(1-methylpiperidin-4-yl)-5-nitropyrimidine-4,6-diamine
CID 22534484

Frequently Asked Questions

What is the IUPAC name of 6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine (CID 22530538) is 6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine is Cc1ccc2nc(Nc3ncnc(Nc4ccc5c(c4)OCCO5)c3[N+](=O)[O-])sc2c1.
What is the InChIKey of 6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is LOOKGAHLZRUJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O4S/c1-11-2-4-13-16(8-11)31-20(24-13)25-19-17(26(27)28)18(21-10-22-19)23-12-3-5-14-15(9-12)30-7-6-29-14/h2-5,8-10H,6-7H2,1H3,(H2,21,22,23,24,25).
What are the key properties of 6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine?
6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 436.45 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 22530538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).