7-hydroxy-5-methoxy-2-(4-phenoxyphenyl)-3H-cyclopenta[d]pyrimidine-4-carboxylic acid

C21H16N2O5 — CID 90818664

IUPAC7-hydroxy-5-methoxy-2-(4-phenoxyphenyl)-3H-cyclopenta[d]pyrimidine-4-carboxylic acid
SMILESCOc1cc(O)c2nc(-c3ccc(Oc4ccccc4)cc3)[nH]c(C(=O)O)c1-2
InChIInChI=1S/C21H16N2O5/c1-27-16-11-15(24)18-17(16)19(21(25)26)23-20(22-18)12-7-9-14(10-8-12)28-13-5-3-2-4-6-13/h2-11,24H,1H3,(H,22,23)(H,25,26)
InChIKeyVRRTVRDTJVRXNI-UHFFFAOYSA-N
MW376.37 g/mol
LogP4.39
Rot. Bonds5

About 7-hydroxy-5-methoxy-2-(4-phenoxyphenyl)-3H-cyclopenta[d]pyrimidine-4-carboxylic acid

7-hydroxy-5-methoxy-2-(4-phenoxyphenyl)-3H-cyclopenta[d]pyrimidine-4-carboxylic acid (PubChem CID 90818664) has the molecular formula C21H16N2O5 and a molecular weight of 376.37 g/mol. Its IUPAC name is 7-hydroxy-5-methoxy-2-(4-phenoxyphenyl)-3H-cyclopenta[d]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name7-hydroxy-5-methoxy-2-(4-phenoxyphenyl)-3H-cyclopenta[d]pyrimidine-4-carboxylic acid
PubChem CID90818664
Molecular FormulaC21H16N2O5
Molecular Weight376.37 g/mol
Exact Mass376.11
IUPAC Name7-hydroxy-5-methoxy-2-(4-phenoxyphenyl)-3H-cyclopenta[d]pyrimidine-4-carboxylic acid
SMILESCOc1cc(O)c2nc(-c3ccc(Oc4ccccc4)cc3)[nH]c(C(=O)O)c1-2
InChIInChI=1S/C21H16N2O5/c1-27-16-11-15(24)18-17(16)19(21(25)26)23-20(22-18)12-7-9-14(10-8-12)28-13-5-3-2-4-6-13/h2-11,24H,1H3,(H,22,23)(H,25,26)
InChIKeyVRRTVRDTJVRXNI-UHFFFAOYSA-N
XLogP4.39
TPSA104.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-fluoro-4-(3-methoxyphenyl)phenyl]-7-hydroxy-5-methoxy-3H-cyclopenta[d]pyrimidine-4-carboxylic acid
CID 91600309
ethyl 4-(4-methoxyphenyl)-2-phenyl-1H-imidazole-5-carboxylate
CID 44605731
[4-[2-(4-methoxyphenyl)-4-phenyl-1H-imidazol-5-yl]phenyl]-[4-[2-(4-methoxyphenyl)-5-phenyl-1H-imidazol-4-yl]phenyl]methanone
CID 135495721
4-(4-methoxyphenyl)-2-[4-[4-(4-methoxyphenyl)-5-phenyl-1H-imidazol-2-yl]phenyl]-5-phenyl-1H-imidazole
CID 136591177
methyl 4-(3,4-dimethylphenyl)-2-phenyl-1H-imidazole-5-carboxylate
CID 156703614
4,5-bis[4-(4-methoxyphenyl)phenyl]-2-phenyl-1H-imidazole
CID 86068927
2-methoxy-5-[5-(4-methylphenyl)-4-phenyl-1H-imidazol-2-yl]phenol
CID 1326137
[2-(4-phenoxyphenyl)-3H-benzimidazol-5-yl] hydrogen carbonate
CID 67362236
ethyl 4-(2-methoxyphenyl)-2-phenyl-1H-imidazole-5-carboxylate
CID 44605551
2-(2-methoxyphenyl)-1H-imidazole-4,5-dicarboxylic acid
CID 121001392
4-[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]phenol
CID 1101726
2,7-bis[2-(4-methoxyphenyl)-5-phenyl-1H-imidazol-4-yl]fluoren-9-one
CID 6617735

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-5-methoxy-2-(4-phenoxyphenyl)-3H-cyclopenta[d]pyrimidine-4-carboxylic acid?
The IUPAC name of 7-hydroxy-5-methoxy-2-(4-phenoxyphenyl)-3H-cyclopenta[d]pyrimidine-4-carboxylic acid (CID 90818664) is 7-hydroxy-5-methoxy-2-(4-phenoxyphenyl)-3H-cyclopenta[d]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 7-hydroxy-5-methoxy-2-(4-phenoxyphenyl)-3H-cyclopenta[d]pyrimidine-4-carboxylic acid?
The canonical SMILES for 7-hydroxy-5-methoxy-2-(4-phenoxyphenyl)-3H-cyclopenta[d]pyrimidine-4-carboxylic acid is COc1cc(O)c2nc(-c3ccc(Oc4ccccc4)cc3)[nH]c(C(=O)O)c1-2.
What is the InChIKey of 7-hydroxy-5-methoxy-2-(4-phenoxyphenyl)-3H-cyclopenta[d]pyrimidine-4-carboxylic acid?
The InChIKey is VRRTVRDTJVRXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O5/c1-27-16-11-15(24)18-17(16)19(21(25)26)23-20(22-18)12-7-9-14(10-8-12)28-13-5-3-2-4-6-13/h2-11,24H,1H3,(H,22,23)(H,25,26).
What are the key properties of 7-hydroxy-5-methoxy-2-(4-phenoxyphenyl)-3H-cyclopenta[d]pyrimidine-4-carboxylic acid?
7-hydroxy-5-methoxy-2-(4-phenoxyphenyl)-3H-cyclopenta[d]pyrimidine-4-carboxylic acid has a molecular weight of 376.37 g/mol, XLogP of 4.39, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-5-methoxy-2-(4-phenoxyphenyl)-3H-cyclopenta[d]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 90818664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).