5-[4-(diethoxymethyl)phenyl]-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione

C19H23N4O5+ — CID 74925758

IUPAC5-[4-(diethoxymethyl)phenyl]-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione
SMILESCCOC(OCC)c1ccc(-c2[nH]c(=O)[nH+]c3c2c(=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)/p+1
InChIKeyIVNPDGHUSRZDSS-UHFFFAOYSA-O
MW387.42 g/mol
LogP0.48
Rot. Bonds6

About 5-[4-(diethoxymethyl)phenyl]-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione

5-[4-(diethoxymethyl)phenyl]-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione (PubChem CID 74925758) has the molecular formula C19H23N4O5+ and a molecular weight of 387.42 g/mol. Its IUPAC name is 5-[4-(diethoxymethyl)phenyl]-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione.

Molecular Properties

Compound Name5-[4-(diethoxymethyl)phenyl]-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione
PubChem CID74925758
Molecular FormulaC19H23N4O5+
Molecular Weight387.42 g/mol
Exact Mass387.17
IUPAC Name5-[4-(diethoxymethyl)phenyl]-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione
SMILESCCOC(OCC)c1ccc(-c2[nH]c(=O)[nH+]c3c2c(=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)/p+1
InChIKeyIVNPDGHUSRZDSS-UHFFFAOYSA-O
XLogP0.48
TPSA109.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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]pyrimidine-2,4,7-trione
CID 137273088
5-(3-bromo-5-ethoxy-4-methoxyphenyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione
CID 74925739
5-(2,6-dichlorophenyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione
CID 74925743
1,3-dimethyl-5-(3-phenylmethoxyphenyl)-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione
CID 74925727
5-(2-bromophenyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione
CID 74925732
1,3-dimethyl-5-pyridin-2-yl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione
CID 74925763
5-[4-(diethylamino)phenyl]-1,3-diethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione
CID 74925916
1,3-dimethyl-5-(4-phenylmethoxyphenyl)-6H-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 169488253
5-[4-(diethoxymethyl)phenyl]-1-methyl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 74925713
1,3-dimethyl-5-(4-nitrophenyl)-6H-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 137273086
5-(1,3-benzodioxol-5-yl)-1,3,8,8-tetramethyl-7,9-dihydropyrimido[4,5-b]quinolin-10-ium-2,4,6-trione
CID 73485057
4-[[4-(diethoxymethyl)phenyl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 139229969

Frequently Asked Questions

What is the IUPAC name of 5-[4-(diethoxymethyl)phenyl]-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione?
The IUPAC name of 5-[4-(diethoxymethyl)phenyl]-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione (CID 74925758) is 5-[4-(diethoxymethyl)phenyl]-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione.
What is the SMILES notation for 5-[4-(diethoxymethyl)phenyl]-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione?
The canonical SMILES for 5-[4-(diethoxymethyl)phenyl]-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione is CCOC(OCC)c1ccc(-c2[nH]c(=O)[nH+]c3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 5-[4-(diethoxymethyl)phenyl]-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione?
The InChIKey is IVNPDGHUSRZDSS-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of 5-[4-(diethoxymethyl)phenyl]-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione?
5-[4-(diethoxymethyl)phenyl]-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione has a molecular weight of 387.42 g/mol, XLogP of 0.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(diethoxymethyl)phenyl]-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione is sourced from PubChem (CID 74925758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).