2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]-5,7-dimethylimidazo[1,2-a]pyrimidine

C24H20N6S — CID 6411941

IUPAC2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]-5,7-dimethylimidazo[1,2-a]pyrimidine
SMILESCc1cc(C)n2cc(CSc3nnc(-c4ccccc4)c(-c4ccccc4)n3)nc2n1
InChIInChI=1S/C24H20N6S/c1-16-13-17(2)30-14-20(26-23(30)25-16)15-31-24-27-21(18-9-5-3-6-10-18)22(28-29-24)19-11-7-4-8-12-19/h3-14H,15H2,1-2H3
InChIKeyPXAINLBAJYPXAI-UHFFFAOYSA-N
MW424.53 g/mol
LogP5.16
Rot. Bonds5

About 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]-5,7-dimethylimidazo[1,2-a]pyrimidine

2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]-5,7-dimethylimidazo[1,2-a]pyrimidine (PubChem CID 6411941) has the molecular formula C24H20N6S and a molecular weight of 424.53 g/mol. Its IUPAC name is 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]-5,7-dimethylimidazo[1,2-a]pyrimidine.

Molecular Properties

Compound Name2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]-5,7-dimethylimidazo[1,2-a]pyrimidine
PubChem CID6411941
Molecular FormulaC24H20N6S
Molecular Weight424.53 g/mol
Exact Mass424.15
IUPAC Name2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]-5,7-dimethylimidazo[1,2-a]pyrimidine
SMILESCc1cc(C)n2cc(CSc3nnc(-c4ccccc4)c(-c4ccccc4)n3)nc2n1
InChIInChI=1S/C24H20N6S/c1-16-13-17(2)30-14-20(26-23(30)25-16)15-31-24-27-21(18-9-5-3-6-10-18)22(28-29-24)19-11-7-4-8-12-19/h3-14H,15H2,1-2H3
InChIKeyPXAINLBAJYPXAI-UHFFFAOYSA-N
XLogP5.16
TPSA68.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.53
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]-5,7-dimethylimidazo[1,2-a]pyrimidine?
The IUPAC name of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]-5,7-dimethylimidazo[1,2-a]pyrimidine (CID 6411941) is 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]-5,7-dimethylimidazo[1,2-a]pyrimidine.
What is the SMILES notation for 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]-5,7-dimethylimidazo[1,2-a]pyrimidine?
The canonical SMILES for 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]-5,7-dimethylimidazo[1,2-a]pyrimidine is Cc1cc(C)n2cc(CSc3nnc(-c4ccccc4)c(-c4ccccc4)n3)nc2n1.
What is the InChIKey of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]-5,7-dimethylimidazo[1,2-a]pyrimidine?
The InChIKey is PXAINLBAJYPXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6S/c1-16-13-17(2)30-14-20(26-23(30)25-16)15-31-24-27-21(18-9-5-3-6-10-18)22(28-29-24)19-11-7-4-8-12-19/h3-14H,15H2,1-2H3.
What are the key properties of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]-5,7-dimethylimidazo[1,2-a]pyrimidine?
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]-5,7-dimethylimidazo[1,2-a]pyrimidine has a molecular weight of 424.53 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]-5,7-dimethylimidazo[1,2-a]pyrimidine is sourced from PubChem (CID 6411941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).