4-[4-(1,3-dithiolan-2-ylmethylamino)-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenol

C22H19N3O2S2 — CID 71470769

IUPAC4-[4-(1,3-dithiolan-2-ylmethylamino)-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenol
SMILESOc1ccc(-c2oc3ncnc(NCC4SCCS4)c3c2-c2ccccc2)cc1
InChIInChI=1S/C22H19N3O2S2/c26-16-8-6-15(7-9-16)20-18(14-4-2-1-3-5-14)19-21(24-13-25-22(19)27-20)23-12-17-28-10-11-29-17/h1-9,13,17,26H,10-12H2,(H,23,24,25)
InChIKeySFXQRHZURSPTBY-UHFFFAOYSA-N
MW421.55 g/mol
LogP5.48
Rot. Bonds5

About 4-[4-(1,3-dithiolan-2-ylmethylamino)-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenol

4-[4-(1,3-dithiolan-2-ylmethylamino)-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenol (PubChem CID 71470769) has the molecular formula C22H19N3O2S2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 4-[4-(1,3-dithiolan-2-ylmethylamino)-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenol.

Molecular Properties

Compound Name4-[4-(1,3-dithiolan-2-ylmethylamino)-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenol
PubChem CID71470769
Molecular FormulaC22H19N3O2S2
Molecular Weight421.55 g/mol
Exact Mass421.09
IUPAC Name4-[4-(1,3-dithiolan-2-ylmethylamino)-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenol
SMILESOc1ccc(-c2oc3ncnc(NCC4SCCS4)c3c2-c2ccccc2)cc1
InChIInChI=1S/C22H19N3O2S2/c26-16-8-6-15(7-9-16)20-18(14-4-2-1-3-5-14)19-21(24-13-25-22(19)27-20)23-12-17-28-10-11-29-17/h1-9,13,17,26H,10-12H2,(H,23,24,25)
InChIKeySFXQRHZURSPTBY-UHFFFAOYSA-N
XLogP5.48
TPSA71.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.55
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-dithiolan-2-ylmethylamino)-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenol?
The IUPAC name of 4-[4-(1,3-dithiolan-2-ylmethylamino)-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenol (CID 71470769) is 4-[4-(1,3-dithiolan-2-ylmethylamino)-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenol.
What is the SMILES notation for 4-[4-(1,3-dithiolan-2-ylmethylamino)-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenol?
The canonical SMILES for 4-[4-(1,3-dithiolan-2-ylmethylamino)-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenol is Oc1ccc(-c2oc3ncnc(NCC4SCCS4)c3c2-c2ccccc2)cc1.
What is the InChIKey of 4-[4-(1,3-dithiolan-2-ylmethylamino)-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenol?
The InChIKey is SFXQRHZURSPTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S2/c26-16-8-6-15(7-9-16)20-18(14-4-2-1-3-5-14)19-21(24-13-25-22(19)27-20)23-12-17-28-10-11-29-17/h1-9,13,17,26H,10-12H2,(H,23,24,25).
What are the key properties of 4-[4-(1,3-dithiolan-2-ylmethylamino)-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenol?
4-[4-(1,3-dithiolan-2-ylmethylamino)-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenol has a molecular weight of 421.55 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-dithiolan-2-ylmethylamino)-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenol is sourced from PubChem (CID 71470769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).