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

C21H18N4O4 — CID 169488253

IUPAC1,3-dimethyl-5-(4-phenylmethoxyphenyl)-6H-pyrimido[4,5-d]pyrimidine-2,4,7-trione
SMILESCn1c(=O)c2c(-c3ccc(OCc4ccccc4)cc3)[nH]c(=O)nc2n(C)c1=O
InChIInChI=1S/C21H18N4O4/c1-24-18-16(19(26)25(2)21(24)28)17(22-20(27)23-18)14-8-10-15(11-9-14)29-12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H,22,23,27)
InChIKeyZBHVOHKFBRFBSQ-UHFFFAOYSA-N
MW390.40 g/mol
LogP1.57
Rot. Bonds4

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

1,3-dimethyl-5-(4-phenylmethoxyphenyl)-6H-pyrimido[4,5-d]pyrimidine-2,4,7-trione (PubChem CID 169488253) has the molecular formula C21H18N4O4 and a molecular weight of 390.40 g/mol. Its IUPAC name is 1,3-dimethyl-5-(4-phenylmethoxyphenyl)-6H-pyrimido[4,5-d]pyrimidine-2,4,7-trione.

Molecular Properties

Compound Name1,3-dimethyl-5-(4-phenylmethoxyphenyl)-6H-pyrimido[4,5-d]pyrimidine-2,4,7-trione
PubChem CID169488253
Molecular FormulaC21H18N4O4
Molecular Weight390.40 g/mol
Exact Mass390.13
IUPAC Name1,3-dimethyl-5-(4-phenylmethoxyphenyl)-6H-pyrimido[4,5-d]pyrimidine-2,4,7-trione
SMILESCn1c(=O)c2c(-c3ccc(OCc4ccccc4)cc3)[nH]c(=O)nc2n(C)c1=O
InChIInChI=1S/C21H18N4O4/c1-24-18-16(19(26)25(2)21(24)28)17(22-20(27)23-18)14-8-10-15(11-9-14)29-12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H,22,23,27)
InChIKeyZBHVOHKFBRFBSQ-UHFFFAOYSA-N
XLogP1.57
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
1,3-dimethyl-5-(4-nitrophenyl)-6H-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 137273086
1,3-dimethyl-5-(3-phenylmethoxyphenyl)-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione
CID 74925727
[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-3-hydroxypropyl] 4-phenylmethoxybenzoate
CID 70482088
2-[4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]-N-(2-phenylethyl)acetamide
CID 1259059
12,14-dimethyl-17-(4-methylphenyl)-9-(phenoxymethyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione
CID 5014918
3-phenyl-4-(4-phenylmethoxyphenyl)-5-propan-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856076
8-[(4-methoxyphenyl)methoxy]-1,3,7-trimethylpurine-2,6-dione
CID 947545
N-benzyl-2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 6619681
5-benzyl-1,3-dimethyl-8-[4-(phenoxymethyl)phenyl]purino[8,9-c][1,2,4]triazole-2,4-dione
CID 50783036
7-(4-methoxyphenyl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 15993375
(2R)-5,7-dimethyl-2-(4-phenylmethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
CID 1286461

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(4-phenylmethoxyphenyl)-6H-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
The IUPAC name of 1,3-dimethyl-5-(4-phenylmethoxyphenyl)-6H-pyrimido[4,5-d]pyrimidine-2,4,7-trione (CID 169488253) is 1,3-dimethyl-5-(4-phenylmethoxyphenyl)-6H-pyrimido[4,5-d]pyrimidine-2,4,7-trione.
What is the SMILES notation for 1,3-dimethyl-5-(4-phenylmethoxyphenyl)-6H-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
The canonical SMILES for 1,3-dimethyl-5-(4-phenylmethoxyphenyl)-6H-pyrimido[4,5-d]pyrimidine-2,4,7-trione is Cn1c(=O)c2c(-c3ccc(OCc4ccccc4)cc3)[nH]c(=O)nc2n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-5-(4-phenylmethoxyphenyl)-6H-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
The InChIKey is ZBHVOHKFBRFBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4/c1-24-18-16(19(26)25(2)21(24)28)17(22-20(27)23-18)14-8-10-15(11-9-14)29-12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H,22,23,27).
What are the key properties of 1,3-dimethyl-5-(4-phenylmethoxyphenyl)-6H-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
1,3-dimethyl-5-(4-phenylmethoxyphenyl)-6H-pyrimido[4,5-d]pyrimidine-2,4,7-trione has a molecular weight of 390.40 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(4-phenylmethoxyphenyl)-6H-pyrimido[4,5-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 169488253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).