4-[4-[3-(2-ethylsulfanylpyrimido[4,5-d]pyrimidin-5-yl)-4-methylphenyl]sulfanylphenyl]phenol

C27H22N4OS2 — CID 91024663

IUPAC4-[4-[3-(2-ethylsulfanylpyrimido[4,5-d]pyrimidin-5-yl)-4-methylphenyl]sulfanylphenyl]phenol
SMILESCCSc1ncc2c(-c3cc(Sc4ccc(-c5ccc(O)cc5)cc4)ccc3C)ncnc2n1
InChIInChI=1S/C27H22N4OS2/c1-3-33-27-28-15-24-25(29-16-30-26(24)31-27)23-14-22(11-4-17(23)2)34-21-12-7-19(8-13-21)18-5-9-20(32)10-6-18/h4-16,32H,3H2,1-2H3
InChIKeyOPPFECGFWIGABV-UHFFFAOYSA-N
MW482.63 g/mol
LogP7.03
Rot. Bonds6

About 4-[4-[3-(2-ethylsulfanylpyrimido[4,5-d]pyrimidin-5-yl)-4-methylphenyl]sulfanylphenyl]phenol

4-[4-[3-(2-ethylsulfanylpyrimido[4,5-d]pyrimidin-5-yl)-4-methylphenyl]sulfanylphenyl]phenol (PubChem CID 91024663) has the molecular formula C27H22N4OS2 and a molecular weight of 482.63 g/mol. Its IUPAC name is 4-[4-[3-(2-ethylsulfanylpyrimido[4,5-d]pyrimidin-5-yl)-4-methylphenyl]sulfanylphenyl]phenol.

Molecular Properties

Compound Name4-[4-[3-(2-ethylsulfanylpyrimido[4,5-d]pyrimidin-5-yl)-4-methylphenyl]sulfanylphenyl]phenol
PubChem CID91024663
Molecular FormulaC27H22N4OS2
Molecular Weight482.63 g/mol
Exact Mass482.12
IUPAC Name4-[4-[3-(2-ethylsulfanylpyrimido[4,5-d]pyrimidin-5-yl)-4-methylphenyl]sulfanylphenyl]phenol
SMILESCCSc1ncc2c(-c3cc(Sc4ccc(-c5ccc(O)cc5)cc4)ccc3C)ncnc2n1
InChIInChI=1S/C27H22N4OS2/c1-3-33-27-28-15-24-25(29-16-30-26(24)31-27)23-14-22(11-4-17(23)2)34-21-12-7-19(8-13-21)18-5-9-20(32)10-6-18/h4-16,32H,3H2,1-2H3
InChIKeyOPPFECGFWIGABV-UHFFFAOYSA-N
XLogP7.03
TPSA71.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.63
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(2-ethylsulfanylpyrimido[4,5-d]pyrimidin-5-yl)-4-methylphenyl]sulfanylphenyl]phenol?
The IUPAC name of 4-[4-[3-(2-ethylsulfanylpyrimido[4,5-d]pyrimidin-5-yl)-4-methylphenyl]sulfanylphenyl]phenol (CID 91024663) is 4-[4-[3-(2-ethylsulfanylpyrimido[4,5-d]pyrimidin-5-yl)-4-methylphenyl]sulfanylphenyl]phenol.
What is the SMILES notation for 4-[4-[3-(2-ethylsulfanylpyrimido[4,5-d]pyrimidin-5-yl)-4-methylphenyl]sulfanylphenyl]phenol?
The canonical SMILES for 4-[4-[3-(2-ethylsulfanylpyrimido[4,5-d]pyrimidin-5-yl)-4-methylphenyl]sulfanylphenyl]phenol is CCSc1ncc2c(-c3cc(Sc4ccc(-c5ccc(O)cc5)cc4)ccc3C)ncnc2n1.
What is the InChIKey of 4-[4-[3-(2-ethylsulfanylpyrimido[4,5-d]pyrimidin-5-yl)-4-methylphenyl]sulfanylphenyl]phenol?
The InChIKey is OPPFECGFWIGABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4OS2/c1-3-33-27-28-15-24-25(29-16-30-26(24)31-27)23-14-22(11-4-17(23)2)34-21-12-7-19(8-13-21)18-5-9-20(32)10-6-18/h4-16,32H,3H2,1-2H3.
What are the key properties of 4-[4-[3-(2-ethylsulfanylpyrimido[4,5-d]pyrimidin-5-yl)-4-methylphenyl]sulfanylphenyl]phenol?
4-[4-[3-(2-ethylsulfanylpyrimido[4,5-d]pyrimidin-5-yl)-4-methylphenyl]sulfanylphenyl]phenol has a molecular weight of 482.63 g/mol, XLogP of 7.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(2-ethylsulfanylpyrimido[4,5-d]pyrimidin-5-yl)-4-methylphenyl]sulfanylphenyl]phenol is sourced from PubChem (CID 91024663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).