6-(4-pyridin-4-ylphenyl)-1,3,5-triazine-2,4-diamine

C28H24N12 — CID 139144277

IUPAC6-(4-pyridin-4-ylphenyl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(N)nc(-c2ccc(-c3ccncc3)cc2)n1.Nc1nc(N)nc(-c2ccc(-c3ccncc3)cc2)n1
InChIInChI=1S/2C14H12N6/c2*15-13-18-12(19-14(16)20-13)11-3-1-9(2-4-11)10-5-7-17-8-6-10/h2*1-8H,(H4,15,16,18,19,20)
InChIKeyPSWZYMLTIFFRJH-UHFFFAOYSA-N
MW528.58 g/mol
LogP3.53
Rot. Bonds4

About 6-(4-pyridin-4-ylphenyl)-1,3,5-triazine-2,4-diamine

6-(4-pyridin-4-ylphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 139144277) has the molecular formula C28H24N12 and a molecular weight of 528.58 g/mol. Its IUPAC name is 6-(4-pyridin-4-ylphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(4-pyridin-4-ylphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID139144277
Molecular FormulaC28H24N12
Molecular Weight528.58 g/mol
Exact Mass528.22
IUPAC Name6-(4-pyridin-4-ylphenyl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(N)nc(-c2ccc(-c3ccncc3)cc2)n1.Nc1nc(N)nc(-c2ccc(-c3ccncc3)cc2)n1
InChIInChI=1S/2C14H12N6/c2*15-13-18-12(19-14(16)20-13)11-3-1-9(2-4-11)10-5-7-17-8-6-10/h2*1-8H,(H4,15,16,18,19,20)
InChIKeyPSWZYMLTIFFRJH-UHFFFAOYSA-N
XLogP3.53
TPSA207.20 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.58
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 6-(4-pyridin-4-ylphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(4-pyridin-4-ylphenyl)-1,3,5-triazine-2,4-diamine (CID 139144277) is 6-(4-pyridin-4-ylphenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(4-pyridin-4-ylphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(4-pyridin-4-ylphenyl)-1,3,5-triazine-2,4-diamine is Nc1nc(N)nc(-c2ccc(-c3ccncc3)cc2)n1.Nc1nc(N)nc(-c2ccc(-c3ccncc3)cc2)n1.
What is the InChIKey of 6-(4-pyridin-4-ylphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is PSWZYMLTIFFRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H12N6/c2*15-13-18-12(19-14(16)20-13)11-3-1-9(2-4-11)10-5-7-17-8-6-10/h2*1-8H,(H4,15,16,18,19,20).
What are the key properties of 6-(4-pyridin-4-ylphenyl)-1,3,5-triazine-2,4-diamine?
6-(4-pyridin-4-ylphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 528.58 g/mol, XLogP of 3.53, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-pyridin-4-ylphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 139144277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).