4-methyl-2,6-bis[(4-pyridin-3-ylpyrimidin-2-yl)sulfanylmethyl]phenol

C27H22N6OS2 — CID 91325340

IUPAC4-methyl-2,6-bis[(4-pyridin-3-ylpyrimidin-2-yl)sulfanylmethyl]phenol
SMILESCc1cc(CSc2nccc(-c3cccnc3)n2)c(O)c(CSc2nccc(-c3cccnc3)n2)c1
InChIInChI=1S/C27H22N6OS2/c1-18-12-21(16-35-26-30-10-6-23(32-26)19-4-2-8-28-14-19)25(34)22(13-18)17-36-27-31-11-7-24(33-27)20-5-3-9-29-15-20/h2-15,34H,16-17H2,1H3
InChIKeyYTIMPCHGQNHWNG-UHFFFAOYSA-N
MW510.65 g/mol
LogP5.99
Rot. Bonds8

About 4-methyl-2,6-bis[(4-pyridin-3-ylpyrimidin-2-yl)sulfanylmethyl]phenol

4-methyl-2,6-bis[(4-pyridin-3-ylpyrimidin-2-yl)sulfanylmethyl]phenol (PubChem CID 91325340) has the molecular formula C27H22N6OS2 and a molecular weight of 510.65 g/mol. Its IUPAC name is 4-methyl-2,6-bis[(4-pyridin-3-ylpyrimidin-2-yl)sulfanylmethyl]phenol.

Molecular Properties

Compound Name4-methyl-2,6-bis[(4-pyridin-3-ylpyrimidin-2-yl)sulfanylmethyl]phenol
PubChem CID91325340
Molecular FormulaC27H22N6OS2
Molecular Weight510.65 g/mol
Exact Mass510.13
IUPAC Name4-methyl-2,6-bis[(4-pyridin-3-ylpyrimidin-2-yl)sulfanylmethyl]phenol
SMILESCc1cc(CSc2nccc(-c3cccnc3)n2)c(O)c(CSc2nccc(-c3cccnc3)n2)c1
InChIInChI=1S/C27H22N6OS2/c1-18-12-21(16-35-26-30-10-6-23(32-26)19-4-2-8-28-14-19)25(34)22(13-18)17-36-27-31-11-7-24(33-27)20-5-3-9-29-15-20/h2-15,34H,16-17H2,1H3
InChIKeyYTIMPCHGQNHWNG-UHFFFAOYSA-N
XLogP5.99
TPSA97.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.65
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2,6-bis[(4-pyridin-3-ylpyrimidin-2-yl)sulfanylmethyl]phenol?
The IUPAC name of 4-methyl-2,6-bis[(4-pyridin-3-ylpyrimidin-2-yl)sulfanylmethyl]phenol (CID 91325340) is 4-methyl-2,6-bis[(4-pyridin-3-ylpyrimidin-2-yl)sulfanylmethyl]phenol.
What is the SMILES notation for 4-methyl-2,6-bis[(4-pyridin-3-ylpyrimidin-2-yl)sulfanylmethyl]phenol?
The canonical SMILES for 4-methyl-2,6-bis[(4-pyridin-3-ylpyrimidin-2-yl)sulfanylmethyl]phenol is Cc1cc(CSc2nccc(-c3cccnc3)n2)c(O)c(CSc2nccc(-c3cccnc3)n2)c1.
What is the InChIKey of 4-methyl-2,6-bis[(4-pyridin-3-ylpyrimidin-2-yl)sulfanylmethyl]phenol?
The InChIKey is YTIMPCHGQNHWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6OS2/c1-18-12-21(16-35-26-30-10-6-23(32-26)19-4-2-8-28-14-19)25(34)22(13-18)17-36-27-31-11-7-24(33-27)20-5-3-9-29-15-20/h2-15,34H,16-17H2,1H3.
What are the key properties of 4-methyl-2,6-bis[(4-pyridin-3-ylpyrimidin-2-yl)sulfanylmethyl]phenol?
4-methyl-2,6-bis[(4-pyridin-3-ylpyrimidin-2-yl)sulfanylmethyl]phenol has a molecular weight of 510.65 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2,6-bis[(4-pyridin-3-ylpyrimidin-2-yl)sulfanylmethyl]phenol is sourced from PubChem (CID 91325340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).