5-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-6-hydroxy-1-[(1R)-1-phenylethyl]pyrimidine-2,4-dione

C22H20N2O7 — CID 40944539

IUPAC5-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-6-hydroxy-1-[(1R)-1-phenylethyl]pyrimidine-2,4-dione
SMILESCOc1ccc2c(c1OC)C(=O)O[C@@H]2c1c(O)n([C@H](C)c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H20N2O7/c1-11(12-7-5-4-6-8-12)24-20(26)16(19(25)23-22(24)28)17-13-9-10-14(29-2)18(30-3)15(13)21(27)31-17/h4-11,17,26H,1-3H3,(H,23,25,28)/t11-,17+/m1/s1
InChIKeyGUGIKXRNMKUMHD-DIFFPNOSSA-N
MW424.41 g/mol
LogP2.13
Rot. Bonds5

About 5-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-6-hydroxy-1-[(1R)-1-phenylethyl]pyrimidine-2,4-dione

5-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-6-hydroxy-1-[(1R)-1-phenylethyl]pyrimidine-2,4-dione (PubChem CID 40944539) has the molecular formula C22H20N2O7 and a molecular weight of 424.41 g/mol. Its IUPAC name is 5-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-6-hydroxy-1-[(1R)-1-phenylethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-6-hydroxy-1-[(1R)-1-phenylethyl]pyrimidine-2,4-dione
PubChem CID40944539
Molecular FormulaC22H20N2O7
Molecular Weight424.41 g/mol
Exact Mass424.13
IUPAC Name5-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-6-hydroxy-1-[(1R)-1-phenylethyl]pyrimidine-2,4-dione
SMILESCOc1ccc2c(c1OC)C(=O)O[C@@H]2c1c(O)n([C@H](C)c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H20N2O7/c1-11(12-7-5-4-6-8-12)24-20(26)16(19(25)23-22(24)28)17-13-9-10-14(29-2)18(30-3)15(13)21(27)31-17/h4-11,17,26H,1-3H3,(H,23,25,28)/t11-,17+/m1/s1
InChIKeyGUGIKXRNMKUMHD-DIFFPNOSSA-N
XLogP2.13
TPSA119.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-6-hydroxy-1-[(1R)-1-phenylethyl]pyrimidine-2,4-dione with MolForge

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Related Compounds

5-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione
CID 929149
1-[(2R)-butan-2-yl]-5-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 1426608
4-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-methyl-1,2-dihydropyrazol-3-one
CID 40920868
5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-2-ethylsulfanyl-6-hydroxy-3-phenylpyrimidin-4-one
CID 135430110
6-hydroxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-1-(1-phenylethyl)pyrimidine-2,4-dione
CID 4967828
3-hydroxy-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3478799
3-[4-(dimethylamino)phenyl]-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3872711
4,5-dihydroxy-3-(1-phenylethyl)-1H-imidazol-2-one
CID 91177320
3-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-6-methylpyridin-2-one
CID 54720974
5-ethyl-6-hydroxy-1-(1-phenylethyl)pyrimidine-2,4-dione
CID 112598276
4,5-dimethoxy-2-(1-phenylethyl)isoindole-1,3-dione
CID 69018522
2-[5-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl]sulfanyl-N-phenylacetamide
CID 136829365

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-6-hydroxy-1-[(1R)-1-phenylethyl]pyrimidine-2,4-dione?
The IUPAC name of 5-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-6-hydroxy-1-[(1R)-1-phenylethyl]pyrimidine-2,4-dione (CID 40944539) is 5-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-6-hydroxy-1-[(1R)-1-phenylethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-6-hydroxy-1-[(1R)-1-phenylethyl]pyrimidine-2,4-dione?
The canonical SMILES for 5-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-6-hydroxy-1-[(1R)-1-phenylethyl]pyrimidine-2,4-dione is COc1ccc2c(c1OC)C(=O)O[C@@H]2c1c(O)n([C@H](C)c2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 5-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-6-hydroxy-1-[(1R)-1-phenylethyl]pyrimidine-2,4-dione?
The InChIKey is GUGIKXRNMKUMHD-DIFFPNOSSA-N. The full InChI is InChI=1S/C22H20N2O7/c1-11(12-7-5-4-6-8-12)24-20(26)16(19(25)23-22(24)28)17-13-9-10-14(29-2)18(30-3)15(13)21(27)31-17/h4-11,17,26H,1-3H3,(H,23,25,28)/t11-,17+/m1/s1.
What are the key properties of 5-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-6-hydroxy-1-[(1R)-1-phenylethyl]pyrimidine-2,4-dione?
5-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-6-hydroxy-1-[(1R)-1-phenylethyl]pyrimidine-2,4-dione has a molecular weight of 424.41 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-6-hydroxy-1-[(1R)-1-phenylethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 40944539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).