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

C18H12N6O4S — CID 23480612

IUPAC6-N-(1,3-benzodioxol-5-yl)-4-N-(1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2ccc3c(c2)OCO3)ncnc1Nc1nc2ccccc2s1
InChIInChI=1S/C18H12N6O4S/c25-24(26)15-16(21-10-5-6-12-13(7-10)28-9-27-12)19-8-20-17(15)23-18-22-11-3-1-2-4-14(11)29-18/h1-8H,9H2,(H2,19,20,21,22,23)
InChIKeyIAEVXKRGRBCEKC-UHFFFAOYSA-N
MW408.40 g/mol
LogP4.21
Rot. Bonds5

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

6-N-(1,3-benzodioxol-5-yl)-4-N-(1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23480612) has the molecular formula C18H12N6O4S and a molecular weight of 408.40 g/mol. Its IUPAC name is 6-N-(1,3-benzodioxol-5-yl)-4-N-(1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(1,3-benzodioxol-5-yl)-4-N-(1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
PubChem CID23480612
Molecular FormulaC18H12N6O4S
Molecular Weight408.40 g/mol
Exact Mass408.06
IUPAC Name6-N-(1,3-benzodioxol-5-yl)-4-N-(1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2ccc3c(c2)OCO3)ncnc1Nc1nc2ccccc2s1
InChIInChI=1S/C18H12N6O4S/c25-24(26)15-16(21-10-5-6-12-13(7-10)28-9-27-12)19-8-20-17(15)23-18-22-11-3-1-2-4-14(11)29-18/h1-8H,9H2,(H2,19,20,21,22,23)
InChIKeyIAEVXKRGRBCEKC-UHFFFAOYSA-N
XLogP4.21
TPSA124.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 54.21
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 22530538
4-N-(1,3-benzodioxol-5-yl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-4,6-diamine
CID 23480617
6-N-(1,3-benzodioxol-5-yl)-4-N-(2-chlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23480629
N-(1,3-benzodioxol-5-yl)-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine
CID 23480600
6-N-(1,3-benzodioxol-5-yl)-5-nitro-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23480532
6-N-(1,3-benzodioxol-5-yl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 23480603
4-N-benzhydryl-6-N-(1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 22528526
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
6-N-(1,3-benzodioxol-5-yl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23480601
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)-6-N-butyl-5-nitropyrimidine-4,6-diamine
CID 23486728

Frequently Asked Questions

What is the IUPAC name of 6-N-(1,3-benzodioxol-5-yl)-4-N-(1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-(1,3-benzodioxol-5-yl)-4-N-(1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine (CID 23480612) is 6-N-(1,3-benzodioxol-5-yl)-4-N-(1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(1,3-benzodioxol-5-yl)-4-N-(1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(1,3-benzodioxol-5-yl)-4-N-(1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine is O=[N+]([O-])c1c(Nc2ccc3c(c2)OCO3)ncnc1Nc1nc2ccccc2s1.
What is the InChIKey of 6-N-(1,3-benzodioxol-5-yl)-4-N-(1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is IAEVXKRGRBCEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N6O4S/c25-24(26)15-16(21-10-5-6-12-13(7-10)28-9-27-12)19-8-20-17(15)23-18-22-11-3-1-2-4-14(11)29-18/h1-8H,9H2,(H2,19,20,21,22,23).
What are the key properties of 6-N-(1,3-benzodioxol-5-yl)-4-N-(1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine?
6-N-(1,3-benzodioxol-5-yl)-4-N-(1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 408.40 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(1,3-benzodioxol-5-yl)-4-N-(1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23480612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).