4-N-(1,3-benzothiazol-6-yl)-5-nitro-2-N-(2-phenylpropan-2-yl)pyrimidine-2,4-diamine

C20H18N6O2S — CID 52941989

IUPAC4-N-(1,3-benzothiazol-6-yl)-5-nitro-2-N-(2-phenylpropan-2-yl)pyrimidine-2,4-diamine
SMILESCC(C)(Nc1ncc([N+](=O)[O-])c(Nc2ccc3ncsc3c2)n1)c1ccccc1
InChIInChI=1S/C20H18N6O2S/c1-20(2,13-6-4-3-5-7-13)25-19-21-11-16(26(27)28)18(24-19)23-14-8-9-15-17(10-14)29-12-22-15/h3-12H,1-2H3,(H2,21,23,24,25)
InChIKeyXCGUXVDDFUBJHG-UHFFFAOYSA-N
MW406.47 g/mol
LogP5.09
Rot. Bonds6

About 4-N-(1,3-benzothiazol-6-yl)-5-nitro-2-N-(2-phenylpropan-2-yl)pyrimidine-2,4-diamine

4-N-(1,3-benzothiazol-6-yl)-5-nitro-2-N-(2-phenylpropan-2-yl)pyrimidine-2,4-diamine (PubChem CID 52941989) has the molecular formula C20H18N6O2S and a molecular weight of 406.47 g/mol. Its IUPAC name is 4-N-(1,3-benzothiazol-6-yl)-5-nitro-2-N-(2-phenylpropan-2-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzothiazol-6-yl)-5-nitro-2-N-(2-phenylpropan-2-yl)pyrimidine-2,4-diamine
PubChem CID52941989
Molecular FormulaC20H18N6O2S
Molecular Weight406.47 g/mol
Exact Mass406.12
IUPAC Name4-N-(1,3-benzothiazol-6-yl)-5-nitro-2-N-(2-phenylpropan-2-yl)pyrimidine-2,4-diamine
SMILESCC(C)(Nc1ncc([N+](=O)[O-])c(Nc2ccc3ncsc3c2)n1)c1ccccc1
InChIInChI=1S/C20H18N6O2S/c1-20(2,13-6-4-3-5-7-13)25-19-21-11-16(26(27)28)18(24-19)23-14-8-9-15-17(10-14)29-12-22-15/h3-12H,1-2H3,(H2,21,23,24,25)
InChIKeyXCGUXVDDFUBJHG-UHFFFAOYSA-N
XLogP5.09
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.47
LogP ≤ 55.09
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzothiazol-6-yl)-5-nitro-2-N-(2-phenylpropan-2-yl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,3-benzothiazol-6-yl)-5-nitro-2-N-(2-phenylpropan-2-yl)pyrimidine-2,4-diamine (CID 52941989) is 4-N-(1,3-benzothiazol-6-yl)-5-nitro-2-N-(2-phenylpropan-2-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,3-benzothiazol-6-yl)-5-nitro-2-N-(2-phenylpropan-2-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,3-benzothiazol-6-yl)-5-nitro-2-N-(2-phenylpropan-2-yl)pyrimidine-2,4-diamine is CC(C)(Nc1ncc([N+](=O)[O-])c(Nc2ccc3ncsc3c2)n1)c1ccccc1.
What is the InChIKey of 4-N-(1,3-benzothiazol-6-yl)-5-nitro-2-N-(2-phenylpropan-2-yl)pyrimidine-2,4-diamine?
The InChIKey is XCGUXVDDFUBJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2S/c1-20(2,13-6-4-3-5-7-13)25-19-21-11-16(26(27)28)18(24-19)23-14-8-9-15-17(10-14)29-12-22-15/h3-12H,1-2H3,(H2,21,23,24,25).
What are the key properties of 4-N-(1,3-benzothiazol-6-yl)-5-nitro-2-N-(2-phenylpropan-2-yl)pyrimidine-2,4-diamine?
4-N-(1,3-benzothiazol-6-yl)-5-nitro-2-N-(2-phenylpropan-2-yl)pyrimidine-2,4-diamine has a molecular weight of 406.47 g/mol, XLogP of 5.09, 6 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-6-yl)-5-nitro-2-N-(2-phenylpropan-2-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 52941989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).