7-bromo-1-(4-hydroxy-3-methoxyphenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione

C22H14BrN3O5 — CID 5217777

IUPAC7-bromo-1-(4-hydroxy-3-methoxyphenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1cc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2ncccn2)ccc1O
InChIInChI=1S/C22H14BrN3O5/c1-30-16-9-11(3-5-14(16)27)18-17-19(28)13-10-12(23)4-6-15(13)31-20(17)21(29)26(18)22-24-7-2-8-25-22/h2-10,18,27H,1H3
InChIKeyKXWZGPCQMOFLBS-UHFFFAOYSA-N
MW480.27 g/mol
LogP3.81
Rot. Bonds3

About 7-bromo-1-(4-hydroxy-3-methoxyphenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione

7-bromo-1-(4-hydroxy-3-methoxyphenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 5217777) has the molecular formula C22H14BrN3O5 and a molecular weight of 480.27 g/mol. Its IUPAC name is 7-bromo-1-(4-hydroxy-3-methoxyphenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name7-bromo-1-(4-hydroxy-3-methoxyphenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID5217777
Molecular FormulaC22H14BrN3O5
Molecular Weight480.27 g/mol
Exact Mass479.01
IUPAC Name7-bromo-1-(4-hydroxy-3-methoxyphenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1cc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2ncccn2)ccc1O
InChIInChI=1S/C22H14BrN3O5/c1-30-16-9-11(3-5-14(16)27)18-17-19(28)13-10-12(23)4-6-15(13)31-20(17)21(29)26(18)22-24-7-2-8-25-22/h2-10,18,27H,1H3
InChIKeyKXWZGPCQMOFLBS-UHFFFAOYSA-N
XLogP3.81
TPSA105.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.27
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-hydroxy-3-methoxyphenyl)-7-methyl-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3300575
7-bromo-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4708788
(1S)-7-bromo-1-(3,4-dimethoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40835653
(1S)-7-bromo-2-(furan-2-ylmethyl)-1-(4-hydroxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2023902
1-(4-ethoxy-3-methoxyphenyl)-7-fluoro-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18820782
7-bromo-1-(3,4-dimethoxyphenyl)-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819708
7-bromo-1-(3-methoxy-4-pentoxyphenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4708771
(1R)-1-(4-hydroxy-3-methoxyphenyl)-2-(4-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 1401790
7-fluoro-2-(4-fluorophenyl)-1-(4-hydroxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18855603
1-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819288
7-bromo-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(3-bromophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18854834
ethyl 4-[7-bromo-1-(3-ethoxy-4-hydroxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18854621

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-(4-hydroxy-3-methoxyphenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 7-bromo-1-(4-hydroxy-3-methoxyphenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 5217777) is 7-bromo-1-(4-hydroxy-3-methoxyphenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 7-bromo-1-(4-hydroxy-3-methoxyphenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 7-bromo-1-(4-hydroxy-3-methoxyphenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1cc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2ncccn2)ccc1O.
What is the InChIKey of 7-bromo-1-(4-hydroxy-3-methoxyphenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is KXWZGPCQMOFLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrN3O5/c1-30-16-9-11(3-5-14(16)27)18-17-19(28)13-10-12(23)4-6-15(13)31-20(17)21(29)26(18)22-24-7-2-8-25-22/h2-10,18,27H,1H3.
What are the key properties of 7-bromo-1-(4-hydroxy-3-methoxyphenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
7-bromo-1-(4-hydroxy-3-methoxyphenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 480.27 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-(4-hydroxy-3-methoxyphenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 5217777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).