(5,7-dimethyl-1-benzofuran-2-yl)methyl N-[1-[(2R,4R)-3,3-difluoro-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate

C20H19F2N3O6 — CID 175091650

IUPAC(5,7-dimethyl-1-benzofuran-2-yl)methyl N-[1-[(2R,4R)-3,3-difluoro-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
SMILESCc1cc(C)c2oc(COC(=O)Nc3ccn([C@@H]4OC[C@@H](O)C4(F)F)c(=O)n3)cc2c1
InChIInChI=1S/C20H19F2N3O6/c1-10-5-11(2)16-12(6-10)7-13(31-16)8-30-19(28)24-15-3-4-25(18(27)23-15)17-20(21,22)14(26)9-29-17/h3-7,14,17,26H,8-9H2,1-2H3,(H,23,24,27,28)/t14-,17-/m1/s1
InChIKeyRGSZYKOTUSXZJR-RHSMWYFYSA-N
MW435.38 g/mol
LogP2.88
Rot. Bonds4

About (5,7-dimethyl-1-benzofuran-2-yl)methyl N-[1-[(2R,4R)-3,3-difluoro-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate

(5,7-dimethyl-1-benzofuran-2-yl)methyl N-[1-[(2R,4R)-3,3-difluoro-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate (PubChem CID 175091650) has the molecular formula C20H19F2N3O6 and a molecular weight of 435.38 g/mol. Its IUPAC name is (5,7-dimethyl-1-benzofuran-2-yl)methyl N-[1-[(2R,4R)-3,3-difluoro-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate.

Molecular Properties

Compound Name(5,7-dimethyl-1-benzofuran-2-yl)methyl N-[1-[(2R,4R)-3,3-difluoro-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
PubChem CID175091650
Molecular FormulaC20H19F2N3O6
Molecular Weight435.38 g/mol
Exact Mass435.12
IUPAC Name(5,7-dimethyl-1-benzofuran-2-yl)methyl N-[1-[(2R,4R)-3,3-difluoro-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
SMILESCc1cc(C)c2oc(COC(=O)Nc3ccn([C@@H]4OC[C@@H](O)C4(F)F)c(=O)n3)cc2c1
InChIInChI=1S/C20H19F2N3O6/c1-10-5-11(2)16-12(6-10)7-13(31-16)8-30-19(28)24-15-3-4-25(18(27)23-15)17-20(21,22)14(26)9-29-17/h3-7,14,17,26H,8-9H2,1-2H3,(H,23,24,27,28)/t14-,17-/m1/s1
InChIKeyRGSZYKOTUSXZJR-RHSMWYFYSA-N
XLogP2.88
TPSA115.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.38
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (5,7-dimethyl-1-benzofuran-2-yl)methyl N-[1-[(2R,4R)-3,3-difluoro-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[[(2S)-5-[4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]-4,4-difluorooxolan-2-yl]methoxy-(propan-2-ylamino)phosphanyl]amino]acetate
CID 139376556
[(3R,5R)-4,4-difluoro-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] 2-methylpropanoate
CID 175205271
[(2R,3R,5R)-5-[4-[2-[(5,7-dimethyl-1-benzofuran-2-yl)methoxy]-2-oxoethyl]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate;triethylazanium
CID 157410758
(7-methoxy-5-methyl-1-benzofuran-2-yl)methyl 2-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetate
CID 149459348
2-morpholin-4-ylethyl 2-[[[(2S,5R)-5-[4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetate
CID 139376589
2-(dimethylamino)ethyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 58957816
(4-nitrophenyl)methyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 141461991
[(2R,3R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] prop-2-enyl carbonate
CID 90123601
heptyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 129048342
N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3-methoxy-5-methylbenzamide
CID 161308061
ethyl N-[1-[(2S,4S)-2-formyl-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]carbamate
CID 142134209
(4-methoxyphenyl)methyl N-[1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 56948995

Frequently Asked Questions

What is the IUPAC name of (5,7-dimethyl-1-benzofuran-2-yl)methyl N-[1-[(2R,4R)-3,3-difluoro-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?
The IUPAC name of (5,7-dimethyl-1-benzofuran-2-yl)methyl N-[1-[(2R,4R)-3,3-difluoro-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate (CID 175091650) is (5,7-dimethyl-1-benzofuran-2-yl)methyl N-[1-[(2R,4R)-3,3-difluoro-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate.
What is the SMILES notation for (5,7-dimethyl-1-benzofuran-2-yl)methyl N-[1-[(2R,4R)-3,3-difluoro-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?
The canonical SMILES for (5,7-dimethyl-1-benzofuran-2-yl)methyl N-[1-[(2R,4R)-3,3-difluoro-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate is Cc1cc(C)c2oc(COC(=O)Nc3ccn([C@@H]4OC[C@@H](O)C4(F)F)c(=O)n3)cc2c1.
What is the InChIKey of (5,7-dimethyl-1-benzofuran-2-yl)methyl N-[1-[(2R,4R)-3,3-difluoro-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?
The InChIKey is RGSZYKOTUSXZJR-RHSMWYFYSA-N. The full InChI is InChI=1S/C20H19F2N3O6/c1-10-5-11(2)16-12(6-10)7-13(31-16)8-30-19(28)24-15-3-4-25(18(27)23-15)17-20(21,22)14(26)9-29-17/h3-7,14,17,26H,8-9H2,1-2H3,(H,23,24,27,28)/t14-,17-/m1/s1.
What are the key properties of (5,7-dimethyl-1-benzofuran-2-yl)methyl N-[1-[(2R,4R)-3,3-difluoro-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?
(5,7-dimethyl-1-benzofuran-2-yl)methyl N-[1-[(2R,4R)-3,3-difluoro-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate has a molecular weight of 435.38 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5,7-dimethyl-1-benzofuran-2-yl)methyl N-[1-[(2R,4R)-3,3-difluoro-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate is sourced from PubChem (CID 175091650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).