5-(4-bromophenyl)sulfonyl-2-butyl-6-hydroxy-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-one

C24H25BrN2O4S — CID 138697741

IUPAC5-(4-bromophenyl)sulfonyl-2-butyl-6-hydroxy-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-one
SMILESCCCCc1nc(O)c(S(=O)(=O)c2ccc(Br)cc2)c(=O)n1[C@H]1CCCc2ccccc21
InChIInChI=1S/C24H25BrN2O4S/c1-2-3-11-21-26-23(28)22(32(30,31)18-14-12-17(25)13-15-18)24(29)27(21)20-10-6-8-16-7-4-5-9-19(16)20/h4-5,7,9,12-15,20,28H,2-3,6,8,10-11H2,1H3/t20-/m0/s1
InChIKeyVKWQJDQHYNPRNS-FQEVSTJZSA-N
MW517.45 g/mol
LogP4.81
Rot. Bonds6

About 5-(4-bromophenyl)sulfonyl-2-butyl-6-hydroxy-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-one

5-(4-bromophenyl)sulfonyl-2-butyl-6-hydroxy-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-one (PubChem CID 138697741) has the molecular formula C24H25BrN2O4S and a molecular weight of 517.45 g/mol. Its IUPAC name is 5-(4-bromophenyl)sulfonyl-2-butyl-6-hydroxy-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-bromophenyl)sulfonyl-2-butyl-6-hydroxy-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-one
PubChem CID138697741
Molecular FormulaC24H25BrN2O4S
Molecular Weight517.45 g/mol
Exact Mass516.07
IUPAC Name5-(4-bromophenyl)sulfonyl-2-butyl-6-hydroxy-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-one
SMILESCCCCc1nc(O)c(S(=O)(=O)c2ccc(Br)cc2)c(=O)n1[C@H]1CCCc2ccccc21
InChIInChI=1S/C24H25BrN2O4S/c1-2-3-11-21-26-23(28)22(32(30,31)18-14-12-17(25)13-15-18)24(29)27(21)20-10-6-8-16-7-4-5-9-19(16)20/h4-5,7,9,12-15,20,28H,2-3,6,8,10-11H2,1H3/t20-/m0/s1
InChIKeyVKWQJDQHYNPRNS-FQEVSTJZSA-N
XLogP4.81
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.45
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)sulfonyl-2-butyl-6-hydroxy-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-one?
The IUPAC name of 5-(4-bromophenyl)sulfonyl-2-butyl-6-hydroxy-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-one (CID 138697741) is 5-(4-bromophenyl)sulfonyl-2-butyl-6-hydroxy-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-one.
What is the SMILES notation for 5-(4-bromophenyl)sulfonyl-2-butyl-6-hydroxy-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-one?
The canonical SMILES for 5-(4-bromophenyl)sulfonyl-2-butyl-6-hydroxy-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-one is CCCCc1nc(O)c(S(=O)(=O)c2ccc(Br)cc2)c(=O)n1[C@H]1CCCc2ccccc21.
What is the InChIKey of 5-(4-bromophenyl)sulfonyl-2-butyl-6-hydroxy-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-one?
The InChIKey is VKWQJDQHYNPRNS-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H25BrN2O4S/c1-2-3-11-21-26-23(28)22(32(30,31)18-14-12-17(25)13-15-18)24(29)27(21)20-10-6-8-16-7-4-5-9-19(16)20/h4-5,7,9,12-15,20,28H,2-3,6,8,10-11H2,1H3/t20-/m0/s1.
What are the key properties of 5-(4-bromophenyl)sulfonyl-2-butyl-6-hydroxy-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-one?
5-(4-bromophenyl)sulfonyl-2-butyl-6-hydroxy-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-one has a molecular weight of 517.45 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)sulfonyl-2-butyl-6-hydroxy-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-one is sourced from PubChem (CID 138697741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).