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

C17H18BrN4O5+ — CID 74925739

IUPAC5-(3-bromo-5-ethoxy-4-methoxyphenyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione
SMILESCCOc1cc(-c2[nH]c(=O)[nH+]c3c2c(=O)n(C)c(=O)n3C)cc(Br)c1OC
InChIInChI=1S/C17H17BrN4O5/c1-5-27-10-7-8(6-9(18)13(10)26-4)12-11-14(20-16(24)19-12)21(2)17(25)22(3)15(11)23/h6-7H,5H2,1-4H3,(H,19,20,24)/p+1
InChIKeyRHAONBLVIMVCRL-UHFFFAOYSA-O
MW438.26 g/mol
LogP0.58
Rot. Bonds4

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

5-(3-bromo-5-ethoxy-4-methoxyphenyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione (PubChem CID 74925739) has the molecular formula C17H18BrN4O5+ and a molecular weight of 438.26 g/mol. Its IUPAC name is 5-(3-bromo-5-ethoxy-4-methoxyphenyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione.

Molecular Properties

Compound Name5-(3-bromo-5-ethoxy-4-methoxyphenyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione
PubChem CID74925739
Molecular FormulaC17H18BrN4O5+
Molecular Weight438.26 g/mol
Exact Mass437.05
IUPAC Name5-(3-bromo-5-ethoxy-4-methoxyphenyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione
SMILESCCOc1cc(-c2[nH]c(=O)[nH+]c3c2c(=O)n(C)c(=O)n3C)cc(Br)c1OC
InChIInChI=1S/C17H17BrN4O5/c1-5-27-10-7-8(6-9(18)13(10)26-4)12-11-14(20-16(24)19-12)21(2)17(25)22(3)15(11)23/h6-7H,5H2,1-4H3,(H,19,20,24)/p+1
InChIKeyRHAONBLVIMVCRL-UHFFFAOYSA-O
XLogP0.58
TPSA109.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.26
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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3-(3-bromo-5-ethoxy-4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-oxadiazole
CID 667087
5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
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CID 17311099
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CID 105490406
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CID 170870300
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-piperidin-4-ylmethanamine
CID 16766052
3-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-ethoxy-4-methoxybenzamide
CID 17458410
methyl 2-[(Z)-2-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-chloroethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 16555448
2-(3-bromo-4-ethoxy-5-methoxyphenyl)-1-methyl-4,5-dihydroimidazole
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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-5-ethoxy-4-methoxyphenyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione?
The IUPAC name of 5-(3-bromo-5-ethoxy-4-methoxyphenyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione (CID 74925739) is 5-(3-bromo-5-ethoxy-4-methoxyphenyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione.
What is the SMILES notation for 5-(3-bromo-5-ethoxy-4-methoxyphenyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione?
The canonical SMILES for 5-(3-bromo-5-ethoxy-4-methoxyphenyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione is CCOc1cc(-c2[nH]c(=O)[nH+]c3c2c(=O)n(C)c(=O)n3C)cc(Br)c1OC.
What is the InChIKey of 5-(3-bromo-5-ethoxy-4-methoxyphenyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione?
The InChIKey is RHAONBLVIMVCRL-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H17BrN4O5/c1-5-27-10-7-8(6-9(18)13(10)26-4)12-11-14(20-16(24)19-12)21(2)17(25)22(3)15(11)23/h6-7H,5H2,1-4H3,(H,19,20,24)/p+1.
What are the key properties of 5-(3-bromo-5-ethoxy-4-methoxyphenyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione?
5-(3-bromo-5-ethoxy-4-methoxyphenyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione has a molecular weight of 438.26 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-5-ethoxy-4-methoxyphenyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione is sourced from PubChem (CID 74925739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).