5-iodo-1,3-bis[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidine-4-carboxylic acid

C21H19IN2O6 — CID 59343606

IUPAC5-iodo-1,3-bis[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidine-4-carboxylic acid
SMILESCOc1ccc(Cn2c(C(=O)O)c(I)c(=O)n(Cc3ccc(OC)cc3)c2=O)cc1
InChIInChI=1S/C21H19IN2O6/c1-29-15-7-3-13(4-8-15)11-23-18(20(26)27)17(22)19(25)24(21(23)28)12-14-5-9-16(30-2)10-6-14/h3-10H,11-12H2,1-2H3,(H,26,27)
InChIKeyCSOHTFOABZBUBK-UHFFFAOYSA-N
MW522.30 g/mol
LogP2.43
Rot. Bonds7

About 5-iodo-1,3-bis[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidine-4-carboxylic acid

5-iodo-1,3-bis[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidine-4-carboxylic acid (PubChem CID 59343606) has the molecular formula C21H19IN2O6 and a molecular weight of 522.30 g/mol. Its IUPAC name is 5-iodo-1,3-bis[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-iodo-1,3-bis[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidine-4-carboxylic acid
PubChem CID59343606
Molecular FormulaC21H19IN2O6
Molecular Weight522.30 g/mol
Exact Mass522.03
IUPAC Name5-iodo-1,3-bis[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidine-4-carboxylic acid
SMILESCOc1ccc(Cn2c(C(=O)O)c(I)c(=O)n(Cc3ccc(OC)cc3)c2=O)cc1
InChIInChI=1S/C21H19IN2O6/c1-29-15-7-3-13(4-8-15)11-23-18(20(26)27)17(22)19(25)24(21(23)28)12-14-5-9-16(30-2)10-6-14/h3-10H,11-12H2,1-2H3,(H,26,27)
InChIKeyCSOHTFOABZBUBK-UHFFFAOYSA-N
XLogP2.43
TPSA99.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.30
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1,3-bis[(4-methoxyphenyl)methyl]-5-methyl-2,6-dioxo-N-prop-2-enylpyrimidine-4-carboxamide
CID 59343609
1,2-dibenzyl-4-[(4-methoxyphenyl)methyl]-1,2,4-triazolidine-3,5-dione
CID 166447403
6-chloro-1,3-bis[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione
CID 57423840
1,3-bis[(4-methoxyphenyl)methyl]-6-methyl-5-nitropyrimidine-2,4-dione
CID 87725856
3-formyl-6-methoxy-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 50742419
3-[(4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxylic acid
CID 82384081
1,3-bis[(4-methoxyphenyl)methyl]-6-sulfanylidene-1,3,5-triazinane-2,4-dione
CID 88967852
tert-butyl 1,3-bis[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidine-4-carboxylate
CID 150054234
1-(cyclopropylmethyl)-3-[(4-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 155977207
3-[(4-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]pyrido[2,3-d]pyrimidine-2,4-dione
CID 20879749
ethyl 5-benzamido-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidine-2-carboxylate
CID 102333626
1,3-bis[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-dione
CID 143044407

Frequently Asked Questions

What is the IUPAC name of 5-iodo-1,3-bis[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidine-4-carboxylic acid?
The IUPAC name of 5-iodo-1,3-bis[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidine-4-carboxylic acid (CID 59343606) is 5-iodo-1,3-bis[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-iodo-1,3-bis[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidine-4-carboxylic acid?
The canonical SMILES for 5-iodo-1,3-bis[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidine-4-carboxylic acid is COc1ccc(Cn2c(C(=O)O)c(I)c(=O)n(Cc3ccc(OC)cc3)c2=O)cc1.
What is the InChIKey of 5-iodo-1,3-bis[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidine-4-carboxylic acid?
The InChIKey is CSOHTFOABZBUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19IN2O6/c1-29-15-7-3-13(4-8-15)11-23-18(20(26)27)17(22)19(25)24(21(23)28)12-14-5-9-16(30-2)10-6-14/h3-10H,11-12H2,1-2H3,(H,26,27).
What are the key properties of 5-iodo-1,3-bis[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidine-4-carboxylic acid?
5-iodo-1,3-bis[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidine-4-carboxylic acid has a molecular weight of 522.30 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-1,3-bis[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidine-4-carboxylic acid is sourced from PubChem (CID 59343606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).