N-methyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-amine

C20H16N6O2S — CID 71562284

IUPACN-methyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-amine
SMILESCNc1nc(-c2ccccc2)c(-c2ccnc(Nc3cccc([N+](=O)[O-])c3)n2)s1
InChIInChI=1S/C20H16N6O2S/c1-21-20-25-17(13-6-3-2-4-7-13)18(29-20)16-10-11-22-19(24-16)23-14-8-5-9-15(12-14)26(27)28/h2-12H,1H3,(H,21,25)(H,22,23,24)
InChIKeyCSSKMDOTUWJHLE-UHFFFAOYSA-N
MW404.46 g/mol
LogP4.96
Rot. Bonds6

About N-methyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-amine

N-methyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-amine (PubChem CID 71562284) has the molecular formula C20H16N6O2S and a molecular weight of 404.46 g/mol. Its IUPAC name is N-methyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-methyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-amine
PubChem CID71562284
Molecular FormulaC20H16N6O2S
Molecular Weight404.46 g/mol
Exact Mass404.11
IUPAC NameN-methyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-amine
SMILESCNc1nc(-c2ccccc2)c(-c2ccnc(Nc3cccc([N+](=O)[O-])c3)n2)s1
InChIInChI=1S/C20H16N6O2S/c1-21-20-25-17(13-6-3-2-4-7-13)18(29-20)16-10-11-22-19(24-16)23-14-8-5-9-15(12-14)26(27)28/h2-12H,1H3,(H,21,25)(H,22,23,24)
InChIKeyCSSKMDOTUWJHLE-UHFFFAOYSA-N
XLogP4.96
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 54.96
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 N-methyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-amine?
The IUPAC name of N-methyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-amine (CID 71562284) is N-methyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-methyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-amine?
The canonical SMILES for N-methyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-amine is CNc1nc(-c2ccccc2)c(-c2ccnc(Nc3cccc([N+](=O)[O-])c3)n2)s1.
What is the InChIKey of N-methyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-amine?
The InChIKey is CSSKMDOTUWJHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O2S/c1-21-20-25-17(13-6-3-2-4-7-13)18(29-20)16-10-11-22-19(24-16)23-14-8-5-9-15(12-14)26(27)28/h2-12H,1H3,(H,21,25)(H,22,23,24).
What are the key properties of N-methyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-amine?
N-methyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-amine has a molecular weight of 404.46 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 71562284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).