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

C21H20N6O2S — CID 52941806

IUPAC4-N-(1,3-benzothiazol-6-yl)-2-N-(4-tert-butylphenyl)-5-nitropyrimidine-2,4-diamine
SMILESCC(C)(C)c1ccc(Nc2ncc([N+](=O)[O-])c(Nc3ccc4ncsc4c3)n2)cc1
InChIInChI=1S/C21H20N6O2S/c1-21(2,3)13-4-6-14(7-5-13)25-20-22-11-17(27(28)29)19(26-20)24-15-8-9-16-18(10-15)30-12-23-16/h4-12H,1-3H3,(H2,22,24,25,26)
InChIKeyKHWIPWKDGCNSOO-UHFFFAOYSA-N
MW420.50 g/mol
LogP5.78
Rot. Bonds5

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

4-N-(1,3-benzothiazol-6-yl)-2-N-(4-tert-butylphenyl)-5-nitropyrimidine-2,4-diamine (PubChem CID 52941806) has the molecular formula C21H20N6O2S and a molecular weight of 420.50 g/mol. Its IUPAC name is 4-N-(1,3-benzothiazol-6-yl)-2-N-(4-tert-butylphenyl)-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzothiazol-6-yl)-2-N-(4-tert-butylphenyl)-5-nitropyrimidine-2,4-diamine
PubChem CID52941806
Molecular FormulaC21H20N6O2S
Molecular Weight420.50 g/mol
Exact Mass420.14
IUPAC Name4-N-(1,3-benzothiazol-6-yl)-2-N-(4-tert-butylphenyl)-5-nitropyrimidine-2,4-diamine
SMILESCC(C)(C)c1ccc(Nc2ncc([N+](=O)[O-])c(Nc3ccc4ncsc4c3)n2)cc1
InChIInChI=1S/C21H20N6O2S/c1-21(2,3)13-4-6-14(7-5-13)25-20-22-11-17(27(28)29)19(26-20)24-15-8-9-16-18(10-15)30-12-23-16/h4-12H,1-3H3,(H2,22,24,25,26)
InChIKeyKHWIPWKDGCNSOO-UHFFFAOYSA-N
XLogP5.78
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.50
LogP ≤ 55.78
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)-2-N-(4-tert-butylphenyl)-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,3-benzothiazol-6-yl)-2-N-(4-tert-butylphenyl)-5-nitropyrimidine-2,4-diamine (CID 52941806) is 4-N-(1,3-benzothiazol-6-yl)-2-N-(4-tert-butylphenyl)-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,3-benzothiazol-6-yl)-2-N-(4-tert-butylphenyl)-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,3-benzothiazol-6-yl)-2-N-(4-tert-butylphenyl)-5-nitropyrimidine-2,4-diamine is CC(C)(C)c1ccc(Nc2ncc([N+](=O)[O-])c(Nc3ccc4ncsc4c3)n2)cc1.
What is the InChIKey of 4-N-(1,3-benzothiazol-6-yl)-2-N-(4-tert-butylphenyl)-5-nitropyrimidine-2,4-diamine?
The InChIKey is KHWIPWKDGCNSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2S/c1-21(2,3)13-4-6-14(7-5-13)25-20-22-11-17(27(28)29)19(26-20)24-15-8-9-16-18(10-15)30-12-23-16/h4-12H,1-3H3,(H2,22,24,25,26).
What are the key properties of 4-N-(1,3-benzothiazol-6-yl)-2-N-(4-tert-butylphenyl)-5-nitropyrimidine-2,4-diamine?
4-N-(1,3-benzothiazol-6-yl)-2-N-(4-tert-butylphenyl)-5-nitropyrimidine-2,4-diamine has a molecular weight of 420.50 g/mol, XLogP of 5.78, 5 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)-2-N-(4-tert-butylphenyl)-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 52941806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).