3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-6-methylpyrimidin-4-one

C23H19BrN6O2 — CID 67892912

IUPAC3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-6-methylpyrimidin-4-one
SMILESCCc1nc(C)cc(=O)n1Cc1c2ccocc-2c(Br)c1-c1ccccc1-c1nn[nH]n1
InChIInChI=1S/C23H19BrN6O2/c1-3-19-25-13(2)10-20(31)30(19)11-17-14-8-9-32-12-18(14)22(24)21(17)15-6-4-5-7-16(15)23-26-28-29-27-23/h4-10,12H,3,11H2,1-2H3,(H,26,27,28,29)
InChIKeyYHVSYXWXUPLNDS-UHFFFAOYSA-N
MW491.35 g/mol
LogP4.47
Rot. Bonds5

About 3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-6-methylpyrimidin-4-one

3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-6-methylpyrimidin-4-one (PubChem CID 67892912) has the molecular formula C23H19BrN6O2 and a molecular weight of 491.35 g/mol. Its IUPAC name is 3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-6-methylpyrimidin-4-one
PubChem CID67892912
Molecular FormulaC23H19BrN6O2
Molecular Weight491.35 g/mol
Exact Mass490.08
IUPAC Name3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-6-methylpyrimidin-4-one
SMILESCCc1nc(C)cc(=O)n1Cc1c2ccocc-2c(Br)c1-c1ccccc1-c1nn[nH]n1
InChIInChI=1S/C23H19BrN6O2/c1-3-19-25-13(2)10-20(31)30(19)11-17-14-8-9-32-12-18(14)22(24)21(17)15-6-4-5-7-16(15)23-26-28-29-27-23/h4-10,12H,3,11H2,1-2H3,(H,26,27,28,29)
InChIKeyYHVSYXWXUPLNDS-UHFFFAOYSA-N
XLogP4.47
TPSA102.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.35
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-5,7-dimethyl-2-propylimidazo[4,5-b]pyridine
CID 67824868
1-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-4-methyl-6,7-dihydroimidazo[4,5-e][1,4]diazepine-5,8-dione
CID 67892990
[3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethylimidazo[4,5-b]pyridin-5-yl]methanol
CID 67824587
3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2,5-dimethylimidazole-4-carboxylic acid
CID 67822792
methyl 2-[[3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-ethylimidazole-4-carbonyl]amino]acetate
CID 67907767
3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-(cyclopropylmethyl)imidazole-4-carboxylic acid
CID 67621563
3-[[7-bromo-6-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-N,2-diethyl-5-methylimidazole-4-carboxamide
CID 70052169
3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-cyclopropylimidazole-4-carboxylic acid
CID 67619824
3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethylpyrimidin-4-one
CID 67892919
1-acetyloxyethyl 3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate
CID 57064848
3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-butyl-1,2-dihydrobenzimidazole
CID 67824484
ethyl 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-ethylimidazole-4-carboxylate
CID 67823033

Frequently Asked Questions

What is the IUPAC name of 3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-6-methylpyrimidin-4-one?
The IUPAC name of 3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-6-methylpyrimidin-4-one (CID 67892912) is 3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-6-methylpyrimidin-4-one is CCc1nc(C)cc(=O)n1Cc1c2ccocc-2c(Br)c1-c1ccccc1-c1nn[nH]n1.
What is the InChIKey of 3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-6-methylpyrimidin-4-one?
The InChIKey is YHVSYXWXUPLNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN6O2/c1-3-19-25-13(2)10-20(31)30(19)11-17-14-8-9-32-12-18(14)22(24)21(17)15-6-4-5-7-16(15)23-26-28-29-27-23/h4-10,12H,3,11H2,1-2H3,(H,26,27,28,29).
What are the key properties of 3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-6-methylpyrimidin-4-one?
3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-6-methylpyrimidin-4-one has a molecular weight of 491.35 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-6-methylpyrimidin-4-one is sourced from PubChem (CID 67892912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).