5-[4-(diethoxymethyl)phenyl]-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidine-2,4,7-trione

C19H22N4O5 — CID 137273088

IUPAC5-[4-(diethoxymethyl)phenyl]-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidine-2,4,7-trione
SMILESCCOC(OCC)c1ccc(-c2[nH]c(=O)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C19H22N4O5/c1-5-27-17(28-6-2)12-9-7-11(8-10-12)14-13-15(21-18(25)20-14)22(3)19(26)23(4)16(13)24/h7-10,17H,5-6H2,1-4H3,(H,20,21,25)
InChIKeyIVNPDGHUSRZDSS-UHFFFAOYSA-N
MW386.41 g/mol
LogP1.06
Rot. Bonds6

About 5-[4-(diethoxymethyl)phenyl]-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidine-2,4,7-trione

5-[4-(diethoxymethyl)phenyl]-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidine-2,4,7-trione (PubChem CID 137273088) has the molecular formula C19H22N4O5 and a molecular weight of 386.41 g/mol. Its IUPAC name is 5-[4-(diethoxymethyl)phenyl]-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidine-2,4,7-trione.

Molecular Properties

Compound Name5-[4-(diethoxymethyl)phenyl]-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidine-2,4,7-trione
PubChem CID137273088
Molecular FormulaC19H22N4O5
Molecular Weight386.41 g/mol
Exact Mass386.16
IUPAC Name5-[4-(diethoxymethyl)phenyl]-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidine-2,4,7-trione
SMILESCCOC(OCC)c1ccc(-c2[nH]c(=O)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C19H22N4O5/c1-5-27-17(28-6-2)12-9-7-11(8-10-12)14-13-15(21-18(25)20-14)22(3)19(26)23(4)16(13)24/h7-10,17H,5-6H2,1-4H3,(H,20,21,25)
InChIKeyIVNPDGHUSRZDSS-UHFFFAOYSA-N
XLogP1.06
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-[4-(diethoxymethyl)phenyl]-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione
CID 74925758
1,3-dimethyl-5-(4-nitrophenyl)-6H-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 137273086
1,3-dimethyl-5-(4-phenylmethoxyphenyl)-6H-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 169488253
5-butylsulfanyl-7-(4-fluorophenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 7110431
5-ethylsulfanyl-1,3-dimethyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 7110414
5-(3,4-dimethoxyphenyl)-7-[3-[5-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-7-yl]oxypropoxy]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 101065350
11,13-dimethyl-8-(4-propan-2-ylphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),8-triene-6,10,12-trione
CID 78365711
5-[(4-bromophenyl)methylsulfanyl]-7-(4-fluorophenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 15996878
8-ethoxy-1,3-dimethyl-7H-purine-2,6-dione
CID 14920513
ethyl 1,3-dimethyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carboxylate
CID 47008966
7-tert-butyl-5-ethylsulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 24527264
5-(2-hydroxyethylsulfanyl)-1,3-dimethyl-7-(4-methylphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 7199561

Frequently Asked Questions

What is the IUPAC name of 5-[4-(diethoxymethyl)phenyl]-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
The IUPAC name of 5-[4-(diethoxymethyl)phenyl]-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidine-2,4,7-trione (CID 137273088) is 5-[4-(diethoxymethyl)phenyl]-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidine-2,4,7-trione.
What is the SMILES notation for 5-[4-(diethoxymethyl)phenyl]-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
The canonical SMILES for 5-[4-(diethoxymethyl)phenyl]-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidine-2,4,7-trione is CCOC(OCC)c1ccc(-c2[nH]c(=O)nc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 5-[4-(diethoxymethyl)phenyl]-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
The InChIKey is IVNPDGHUSRZDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5/c1-5-27-17(28-6-2)12-9-7-11(8-10-12)14-13-15(21-18(25)20-14)22(3)19(26)23(4)16(13)24/h7-10,17H,5-6H2,1-4H3,(H,20,21,25).
What are the key properties of 5-[4-(diethoxymethyl)phenyl]-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
5-[4-(diethoxymethyl)phenyl]-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidine-2,4,7-trione has a molecular weight of 386.41 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(diethoxymethyl)phenyl]-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 137273088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).