2,4-diamino-6-[2-(3-methyl-1,2-thiazol-5-yl)phenyl]pyrimidine-5-carbonitrile

C₁₅H₁₂N₆S — CID 169397583

About 2,4-diamino-6-[2-(3-methyl-1,2-thiazol-5-yl)phenyl]pyrimidine-5-carbonitrile

2,4-diamino-6-[2-(3-methyl-1,2-thiazol-5-yl)phenyl]pyrimidine-5-carbonitrile (PubChem CID 169397583) has the molecular formula C₁₅H₁₂N₆S and a molecular weight of 308.37 g/mol. Its IUPAC name is 2,4-diamino-6-[2-(3-methyl-1,2-thiazol-5-yl)phenyl]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2,4-diamino-6-[2-(3-methyl-1,2-thiazol-5-yl)phenyl]pyrimidine-5-carbonitrile
• PubChem CID: 169397583
• Molecular Formula: C₁₅H₁₂N₆S
• Molecular Weight: 308.37 g/mol
• Exact Mass: 308.08
• IUPAC Name: 2,4-diamino-6-[2-(3-methyl-1,2-thiazol-5-yl)phenyl]pyrimidine-5-carbonitrile
• SMILES: Cc1cc(-c2ccccc2-c2nc(N)nc(N)c2C#N)sn1
• InChI: InChI=1S/C15H12N6S/c1-8-6-12(22-21-8)9-4-2-3-5-10(9)13-11(7-16)14(17)20-15(18)19-13/h2-6H,1H3,(H4,17,18,19,20)
• InChIKey: ZWAOIGPBTPWWQZ-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 114.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	308.37
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[2-(3-methyl-1,2-thiazol-5-yl)phenyl]pyrimidine-5-carbonitrile?

The IUPAC name of 2,4-diamino-6-[2-(3-methyl-1,2-thiazol-5-yl)phenyl]pyrimidine-5-carbonitrile (CID 169397583) is 2,4-diamino-6-[2-(3-methyl-1,2-thiazol-5-yl)phenyl]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2,4-diamino-6-[2-(3-methyl-1,2-thiazol-5-yl)phenyl]pyrimidine-5-carbonitrile?

The canonical SMILES for 2,4-diamino-6-[2-(3-methyl-1,2-thiazol-5-yl)phenyl]pyrimidine-5-carbonitrile is Cc1cc(-c2ccccc2-c2nc(N)nc(N)c2C#N)sn1.

What is the InChIKey of 2,4-diamino-6-[2-(3-methyl-1,2-thiazol-5-yl)phenyl]pyrimidine-5-carbonitrile?

The InChIKey is ZWAOIGPBTPWWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N6S/c1-8-6-12(22-21-8)9-4-2-3-5-10(9)13-11(7-16)14(17)20-15(18)19-13/h2-6H,1H3,(H4,17,18,19,20).

What are the key properties of 2,4-diamino-6-[2-(3-methyl-1,2-thiazol-5-yl)phenyl]pyrimidine-5-carbonitrile?

2,4-diamino-6-[2-(3-methyl-1,2-thiazol-5-yl)phenyl]pyrimidine-5-carbonitrile has a molecular weight of 308.37 g/mol, XLogP of 2.61, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-diamino-6-[2-(3-methyl-1,2-thiazol-5-yl)phenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 169397583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 169397583 — identifiers, structure, computed properties (public domain)

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