4-N-(1,3-benzothiazol-2-yl)-5-methyl-2-N-(4-nitrophenyl)pyrimidine-2,4-diamine

C18H14N6O2S — CID 155520281

IUPAC4-N-(1,3-benzothiazol-2-yl)-5-methyl-2-N-(4-nitrophenyl)pyrimidine-2,4-diamine
SMILESCc1cnc(Nc2ccc([N+](=O)[O-])cc2)nc1Nc1nc2ccccc2s1
InChIInChI=1S/C18H14N6O2S/c1-11-10-19-17(20-12-6-8-13(9-7-12)24(25)26)22-16(11)23-18-21-14-4-2-3-5-15(14)27-18/h2-10H,1H3,(H2,19,20,21,22,23)
InChIKeyGSHYADWDCNPMQW-UHFFFAOYSA-N
MW378.42 g/mol
LogP4.79
Rot. Bonds5

About 4-N-(1,3-benzothiazol-2-yl)-5-methyl-2-N-(4-nitrophenyl)pyrimidine-2,4-diamine

4-N-(1,3-benzothiazol-2-yl)-5-methyl-2-N-(4-nitrophenyl)pyrimidine-2,4-diamine (PubChem CID 155520281) has the molecular formula C18H14N6O2S and a molecular weight of 378.42 g/mol. Its IUPAC name is 4-N-(1,3-benzothiazol-2-yl)-5-methyl-2-N-(4-nitrophenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzothiazol-2-yl)-5-methyl-2-N-(4-nitrophenyl)pyrimidine-2,4-diamine
PubChem CID155520281
Molecular FormulaC18H14N6O2S
Molecular Weight378.42 g/mol
Exact Mass378.09
IUPAC Name4-N-(1,3-benzothiazol-2-yl)-5-methyl-2-N-(4-nitrophenyl)pyrimidine-2,4-diamine
SMILESCc1cnc(Nc2ccc([N+](=O)[O-])cc2)nc1Nc1nc2ccccc2s1
InChIInChI=1S/C18H14N6O2S/c1-11-10-19-17(20-12-6-8-13(9-7-12)24(25)26)22-16(11)23-18-21-14-4-2-3-5-15(14)27-18/h2-10H,1H3,(H2,19,20,21,22,23)
InChIKeyGSHYADWDCNPMQW-UHFFFAOYSA-N
XLogP4.79
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 54.79
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-2-yl)-5-methyl-2-N-(4-nitrophenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,3-benzothiazol-2-yl)-5-methyl-2-N-(4-nitrophenyl)pyrimidine-2,4-diamine (CID 155520281) is 4-N-(1,3-benzothiazol-2-yl)-5-methyl-2-N-(4-nitrophenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,3-benzothiazol-2-yl)-5-methyl-2-N-(4-nitrophenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,3-benzothiazol-2-yl)-5-methyl-2-N-(4-nitrophenyl)pyrimidine-2,4-diamine is Cc1cnc(Nc2ccc([N+](=O)[O-])cc2)nc1Nc1nc2ccccc2s1.
What is the InChIKey of 4-N-(1,3-benzothiazol-2-yl)-5-methyl-2-N-(4-nitrophenyl)pyrimidine-2,4-diamine?
The InChIKey is GSHYADWDCNPMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O2S/c1-11-10-19-17(20-12-6-8-13(9-7-12)24(25)26)22-16(11)23-18-21-14-4-2-3-5-15(14)27-18/h2-10H,1H3,(H2,19,20,21,22,23).
What are the key properties of 4-N-(1,3-benzothiazol-2-yl)-5-methyl-2-N-(4-nitrophenyl)pyrimidine-2,4-diamine?
4-N-(1,3-benzothiazol-2-yl)-5-methyl-2-N-(4-nitrophenyl)pyrimidine-2,4-diamine has a molecular weight of 378.42 g/mol, XLogP of 4.79, 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-2-yl)-5-methyl-2-N-(4-nitrophenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 155520281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).