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

C15H12N6S — CID 169397583

IUPAC2,4-diamino-6-[2-(3-methyl-1,2-thiazol-5-yl)phenyl]pyrimidine-5-carbonitrile
SMILESCc1cc(-c2ccccc2-c2nc(N)nc(N)c2C#N)sn1
InChIInChI=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)
InChIKeyZWAOIGPBTPWWQZ-UHFFFAOYSA-N
MW308.37 g/mol
LogP2.61
Rot. Bonds2

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 Name2,4-diamino-6-[2-(3-methyl-1,2-thiazol-5-yl)phenyl]pyrimidine-5-carbonitrile
PubChem CID169397583
Molecular FormulaC15H12N6S
Molecular Weight308.37 g/mol
Exact Mass308.08
IUPAC Name2,4-diamino-6-[2-(3-methyl-1,2-thiazol-5-yl)phenyl]pyrimidine-5-carbonitrile
SMILESCc1cc(-c2ccccc2-c2nc(N)nc(N)c2C#N)sn1
InChIInChI=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)
InChIKeyZWAOIGPBTPWWQZ-UHFFFAOYSA-N
XLogP2.61
TPSA114.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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).