N-(1,3-oxathiolan-2-ylmethyl)-5,6-diphenylfuro[2,3-d]pyrimidin-4-amine

C22H19N3O2S — CID 11646785

IUPACN-(1,3-oxathiolan-2-ylmethyl)-5,6-diphenylfuro[2,3-d]pyrimidin-4-amine
SMILESc1ccc(-c2oc3ncnc(NCC4OCCS4)c3c2-c2ccccc2)cc1
InChIInChI=1S/C22H19N3O2S/c1-3-7-15(8-4-1)18-19-21(23-13-17-26-11-12-28-17)24-14-25-22(19)27-20(18)16-9-5-2-6-10-16/h1-10,14,17H,11-13H2,(H,23,24,25)
InChIKeyRRLZMOGBXOKPFA-UHFFFAOYSA-N
MW389.48 g/mol
LogP5.06
Rot. Bonds5

About N-(1,3-oxathiolan-2-ylmethyl)-5,6-diphenylfuro[2,3-d]pyrimidin-4-amine

N-(1,3-oxathiolan-2-ylmethyl)-5,6-diphenylfuro[2,3-d]pyrimidin-4-amine (PubChem CID 11646785) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is N-(1,3-oxathiolan-2-ylmethyl)-5,6-diphenylfuro[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,3-oxathiolan-2-ylmethyl)-5,6-diphenylfuro[2,3-d]pyrimidin-4-amine
PubChem CID11646785
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC NameN-(1,3-oxathiolan-2-ylmethyl)-5,6-diphenylfuro[2,3-d]pyrimidin-4-amine
SMILESc1ccc(-c2oc3ncnc(NCC4OCCS4)c3c2-c2ccccc2)cc1
InChIInChI=1S/C22H19N3O2S/c1-3-7-15(8-4-1)18-19-21(23-13-17-26-11-12-28-17)24-14-25-22(19)27-20(18)16-9-5-2-6-10-16/h1-10,14,17H,11-13H2,(H,23,24,25)
InChIKeyRRLZMOGBXOKPFA-UHFFFAOYSA-N
XLogP5.06
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.48
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(oxolan-2-ylmethyl)-5,6-diphenylfuro[2,3-d]pyrimidin-4-amine
CID 58603315
4-[4-(1,3-dithiolan-2-ylmethylamino)-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenol
CID 71470769
N'-(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine
CID 11236121
4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenylfuro[2,3-d]pyrimidin-6-yl]benzaldehyde
CID 11509547
(2R)-1-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]propan-2-ol
CID 46855198
N-[[(2S)-oxolan-2-yl]methyl]-5-phenyl-6-[4-(2-piperidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-amine
CID 58603273
(4-methylpiperazin-1-yl)-[4-[4-(oxolan-2-ylmethylamino)-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenyl]methanone
CID 58603256
[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]methanol
CID 58016781
N-(furan-2-ylmethyl)-4-[4-(oxolan-2-ylmethylamino)-5-phenylfuro[2,3-d]pyrimidin-6-yl]benzenesulfonamide
CID 58603276
1-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]-2-phenylethanol
CID 141267478
3-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]phenol
CID 11545358
5-(4-methoxyphenyl)-6-phenyl-N-(1H-1,2,4-triazol-5-ylmethyl)furo[2,3-d]pyrimidin-4-amine
CID 58016871

Frequently Asked Questions

What is the IUPAC name of N-(1,3-oxathiolan-2-ylmethyl)-5,6-diphenylfuro[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(1,3-oxathiolan-2-ylmethyl)-5,6-diphenylfuro[2,3-d]pyrimidin-4-amine (CID 11646785) is N-(1,3-oxathiolan-2-ylmethyl)-5,6-diphenylfuro[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(1,3-oxathiolan-2-ylmethyl)-5,6-diphenylfuro[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(1,3-oxathiolan-2-ylmethyl)-5,6-diphenylfuro[2,3-d]pyrimidin-4-amine is c1ccc(-c2oc3ncnc(NCC4OCCS4)c3c2-c2ccccc2)cc1.
What is the InChIKey of N-(1,3-oxathiolan-2-ylmethyl)-5,6-diphenylfuro[2,3-d]pyrimidin-4-amine?
The InChIKey is RRLZMOGBXOKPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S/c1-3-7-15(8-4-1)18-19-21(23-13-17-26-11-12-28-17)24-14-25-22(19)27-20(18)16-9-5-2-6-10-16/h1-10,14,17H,11-13H2,(H,23,24,25).
What are the key properties of N-(1,3-oxathiolan-2-ylmethyl)-5,6-diphenylfuro[2,3-d]pyrimidin-4-amine?
N-(1,3-oxathiolan-2-ylmethyl)-5,6-diphenylfuro[2,3-d]pyrimidin-4-amine has a molecular weight of 389.48 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-oxathiolan-2-ylmethyl)-5,6-diphenylfuro[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 11646785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).