1-(1,3-benzodioxol-5-ylmethyl)-7-(2-hydroxy-5-methoxyphenyl)pyrido[2,3-d]pyrimidine-2,4-dione

C22H17N3O6 — CID 154925268

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-7-(2-hydroxy-5-methoxyphenyl)pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc(O)c(-c2ccc3c(=O)[nH]c(=O)n(Cc4ccc5c(c4)OCO5)c3n2)c1
InChIInChI=1S/C22H17N3O6/c1-29-13-3-6-17(26)15(9-13)16-5-4-14-20(23-16)25(22(28)24-21(14)27)10-12-2-7-18-19(8-12)31-11-30-18/h2-9,26H,10-11H2,1H3,(H,24,27,28)
InChIKeyACLGGDLALHIEGH-UHFFFAOYSA-N
MW419.39 g/mol
LogP2.24
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-7-(2-hydroxy-5-methoxyphenyl)pyrido[2,3-d]pyrimidine-2,4-dione

1-(1,3-benzodioxol-5-ylmethyl)-7-(2-hydroxy-5-methoxyphenyl)pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 154925268) has the molecular formula C22H17N3O6 and a molecular weight of 419.39 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-7-(2-hydroxy-5-methoxyphenyl)pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-7-(2-hydroxy-5-methoxyphenyl)pyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID154925268
Molecular FormulaC22H17N3O6
Molecular Weight419.39 g/mol
Exact Mass419.11
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-7-(2-hydroxy-5-methoxyphenyl)pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc(O)c(-c2ccc3c(=O)[nH]c(=O)n(Cc4ccc5c(c4)OCO5)c3n2)c1
InChIInChI=1S/C22H17N3O6/c1-29-13-3-6-17(26)15(9-13)16-5-4-14-20(23-16)25(22(28)24-21(14)27)10-12-2-7-18-19(8-12)31-11-30-18/h2-9,26H,10-11H2,1H3,(H,24,27,28)
InChIKeyACLGGDLALHIEGH-UHFFFAOYSA-N
XLogP2.24
TPSA115.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

7-(2-hydroxy-5-methoxyphenyl)-1-(2-methoxyethyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 154925291
7-(2-hydroxy-4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 146048788
7-(2-hydroxy-4-methoxyphenyl)-1-(2-phenylethyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 146048739
7-(2-hydroxy-4-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 146048803
1-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-6-hydroxypyrimidine-2,4-dione
CID 115947997
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1H-quinazoline-6-carboxamide
CID 10182958
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 23765042
3-(1,3-benzodioxol-5-ylmethyl)-6-methoxyquinazolin-4-one
CID 39796688
3-(1,3-benzodioxol-5-ylmethyl)-1H-benzimidazol-2-one
CID 57250326
8-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-7-hydroxy-3-(4-methoxyphenoxy)-2-methylchromen-4-one
CID 95399327
3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027472
8-(1,3-benzodioxol-5-ylmethylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3743959

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-7-(2-hydroxy-5-methoxyphenyl)pyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-7-(2-hydroxy-5-methoxyphenyl)pyrido[2,3-d]pyrimidine-2,4-dione (CID 154925268) is 1-(1,3-benzodioxol-5-ylmethyl)-7-(2-hydroxy-5-methoxyphenyl)pyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-7-(2-hydroxy-5-methoxyphenyl)pyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-7-(2-hydroxy-5-methoxyphenyl)pyrido[2,3-d]pyrimidine-2,4-dione is COc1ccc(O)c(-c2ccc3c(=O)[nH]c(=O)n(Cc4ccc5c(c4)OCO5)c3n2)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-7-(2-hydroxy-5-methoxyphenyl)pyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is ACLGGDLALHIEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O6/c1-29-13-3-6-17(26)15(9-13)16-5-4-14-20(23-16)25(22(28)24-21(14)27)10-12-2-7-18-19(8-12)31-11-30-18/h2-9,26H,10-11H2,1H3,(H,24,27,28).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-7-(2-hydroxy-5-methoxyphenyl)pyrido[2,3-d]pyrimidine-2,4-dione?
1-(1,3-benzodioxol-5-ylmethyl)-7-(2-hydroxy-5-methoxyphenyl)pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 419.39 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-7-(2-hydroxy-5-methoxyphenyl)pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 154925268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).