3-(1,3-benzodioxol-5-ylmethyl)-1-[(3,5-dimethoxyphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione

C24H21N3O6 — CID 16809357

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-1-[(3,5-dimethoxyphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cc(Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3ncccc32)cc(OC)c1
InChIInChI=1S/C24H21N3O6/c1-30-17-8-16(9-18(11-17)31-2)13-26-19-4-3-7-25-22(19)23(28)27(24(26)29)12-15-5-6-20-21(10-15)33-14-32-20/h3-11H,12-14H2,1-2H3
InChIKeyDTXQZDIYFJROFU-UHFFFAOYSA-N
MW447.45 g/mol
LogP2.40
Rot. Bonds6

About 3-(1,3-benzodioxol-5-ylmethyl)-1-[(3,5-dimethoxyphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione

3-(1,3-benzodioxol-5-ylmethyl)-1-[(3,5-dimethoxyphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione (PubChem CID 16809357) has the molecular formula C24H21N3O6 and a molecular weight of 447.45 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-1-[(3,5-dimethoxyphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-1-[(3,5-dimethoxyphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione
PubChem CID16809357
Molecular FormulaC24H21N3O6
Molecular Weight447.45 g/mol
Exact Mass447.14
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-1-[(3,5-dimethoxyphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cc(Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3ncccc32)cc(OC)c1
InChIInChI=1S/C24H21N3O6/c1-30-17-8-16(9-18(11-17)31-2)13-26-19-4-3-7-25-22(19)23(28)27(24(26)29)12-15-5-6-20-21(10-15)33-14-32-20/h3-11H,12-14H2,1-2H3
InChIKeyDTXQZDIYFJROFU-UHFFFAOYSA-N
XLogP2.40
TPSA93.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione
CID 18569469
2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]acetamide
CID 18569462
2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(2,4-dimethoxyphenyl)acetamide
CID 41233529
3-(1,3-benzodioxol-5-ylmethyl)-1-[2-(4-chlorophenyl)-2-oxoethyl]pyrido[3,2-d]pyrimidine-2,4-dione
CID 27555520
3-[(4-methoxyphenyl)methyl]-1-[(3-methylphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione
CID 18569435
2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(2,4-dimethylphenyl)acetamide
CID 27486753
ethyl 2-[[2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate
CID 41233548
2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide
CID 27557424
3-[(4-methoxyphenyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-dione
CID 18569438
2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 41240357
3-[(4-chlorophenyl)methyl]-1-[(3,4-dichlorophenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione
CID 18569534
2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]acetamide
CID 7184752

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-1-[(3,5-dimethoxyphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-1-[(3,5-dimethoxyphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione (CID 16809357) is 3-(1,3-benzodioxol-5-ylmethyl)-1-[(3,5-dimethoxyphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-1-[(3,5-dimethoxyphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-1-[(3,5-dimethoxyphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione is COc1cc(Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3ncccc32)cc(OC)c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-1-[(3,5-dimethoxyphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione?
The InChIKey is DTXQZDIYFJROFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O6/c1-30-17-8-16(9-18(11-17)31-2)13-26-19-4-3-7-25-22(19)23(28)27(24(26)29)12-15-5-6-20-21(10-15)33-14-32-20/h3-11H,12-14H2,1-2H3.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-1-[(3,5-dimethoxyphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione?
3-(1,3-benzodioxol-5-ylmethyl)-1-[(3,5-dimethoxyphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione has a molecular weight of 447.45 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-1-[(3,5-dimethoxyphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 16809357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).