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

C21H19N4O4+ — CID 74925727

IUPAC1,3-dimethyl-5-(3-phenylmethoxyphenyl)-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione
SMILESCn1c(=O)c2c(-c3cccc(OCc4ccccc4)c3)[nH]c(=O)[nH+]c2n(C)c1=O
InChIInChI=1S/C21H18N4O4/c1-24-18-16(19(26)25(2)21(24)28)17(22-20(27)23-18)14-9-6-10-15(11-14)29-12-13-7-4-3-5-8-13/h3-11H,12H2,1-2H3,(H,22,23,27)/p+1
InChIKeyUQPGYSFAWFCYAA-UHFFFAOYSA-O
MW391.41 g/mol
LogP0.99
Rot. Bonds4

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

1,3-dimethyl-5-(3-phenylmethoxyphenyl)-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione (PubChem CID 74925727) has the molecular formula C21H19N4O4+ and a molecular weight of 391.41 g/mol. Its IUPAC name is 1,3-dimethyl-5-(3-phenylmethoxyphenyl)-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione.

Molecular Properties

Compound Name1,3-dimethyl-5-(3-phenylmethoxyphenyl)-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione
PubChem CID74925727
Molecular FormulaC21H19N4O4+
Molecular Weight391.41 g/mol
Exact Mass391.14
IUPAC Name1,3-dimethyl-5-(3-phenylmethoxyphenyl)-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione
SMILESCn1c(=O)c2c(-c3cccc(OCc4ccccc4)c3)[nH]c(=O)[nH+]c2n(C)c1=O
InChIInChI=1S/C21H18N4O4/c1-24-18-16(19(26)25(2)21(24)28)17(22-20(27)23-18)14-9-6-10-15(11-14)29-12-13-7-4-3-5-8-13/h3-11H,12H2,1-2H3,(H,22,23,27)/p+1
InChIKeyUQPGYSFAWFCYAA-UHFFFAOYSA-O
XLogP0.99
TPSA100.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-dimethyl-5-(4-phenylmethoxyphenyl)-6H-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 169488253
1,3-dimethyl-5-pyridin-2-yl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione
CID 74925763
3,4-dimethyl-1-(3-phenylmethoxyphenyl)imidazol-2-one
CID 134104791
1-methyl-5-(3-phenylmethoxyphenyl)pyrazole
CID 175709836
4-phenylmethoxypyran-2-one
CID 16637546
1-methyl-4-phenylmethoxypyrazole
CID 84661432
1-(cyclobuten-1-yl)-3-phenylmethoxybenzene
CID 102186387
[2-(3-phenylmethoxyphenyl)pyrimidin-5-yl]methanol
CID 172877663
2-methyl-5-(3-phenylmethoxyphenyl)phenol
CID 53219180
3-[3-(3-phenylmethoxyphenyl)phenyl]propanoic acid
CID 58239597
1-fluoro-4-[(3-phenylmethoxyphenoxy)methyl]benzene
CID 57107453
1-(methoxymethyl)-3-phenylmethoxybenzene
CID 59224255

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(3-phenylmethoxyphenyl)-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione?
The IUPAC name of 1,3-dimethyl-5-(3-phenylmethoxyphenyl)-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione (CID 74925727) is 1,3-dimethyl-5-(3-phenylmethoxyphenyl)-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione.
What is the SMILES notation for 1,3-dimethyl-5-(3-phenylmethoxyphenyl)-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione?
The canonical SMILES for 1,3-dimethyl-5-(3-phenylmethoxyphenyl)-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione is Cn1c(=O)c2c(-c3cccc(OCc4ccccc4)c3)[nH]c(=O)[nH+]c2n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-5-(3-phenylmethoxyphenyl)-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione?
The InChIKey is UQPGYSFAWFCYAA-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H18N4O4/c1-24-18-16(19(26)25(2)21(24)28)17(22-20(27)23-18)14-9-6-10-15(11-14)29-12-13-7-4-3-5-8-13/h3-11H,12H2,1-2H3,(H,22,23,27)/p+1.
What are the key properties of 1,3-dimethyl-5-(3-phenylmethoxyphenyl)-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione?
1,3-dimethyl-5-(3-phenylmethoxyphenyl)-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione has a molecular weight of 391.41 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(3-phenylmethoxyphenyl)-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione is sourced from PubChem (CID 74925727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).