9-[5-(4-bromophenyl)pyrimidin-4-yl]-5-hydroxy-3,9-diazaspiro[5.5]undecan-2-one

C19H21BrN4O2 — CID 166349054

IUPAC9-[5-(4-bromophenyl)pyrimidin-4-yl]-5-hydroxy-3,9-diazaspiro[5.5]undecan-2-one
SMILESO=C1CC2(CCN(c3ncncc3-c3ccc(Br)cc3)CC2)C(O)CN1
InChIInChI=1S/C19H21BrN4O2/c20-14-3-1-13(2-4-14)15-10-21-12-23-18(15)24-7-5-19(6-8-24)9-17(26)22-11-16(19)25/h1-4,10,12,16,25H,5-9,11H2,(H,22,26)
InChIKeyWIKXOGXUZDUKDE-UHFFFAOYSA-N
MW417.31 g/mol
LogP2.37
Rot. Bonds2

About 9-[5-(4-bromophenyl)pyrimidin-4-yl]-5-hydroxy-3,9-diazaspiro[5.5]undecan-2-one

9-[5-(4-bromophenyl)pyrimidin-4-yl]-5-hydroxy-3,9-diazaspiro[5.5]undecan-2-one (PubChem CID 166349054) has the molecular formula C19H21BrN4O2 and a molecular weight of 417.31 g/mol. Its IUPAC name is 9-[5-(4-bromophenyl)pyrimidin-4-yl]-5-hydroxy-3,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name9-[5-(4-bromophenyl)pyrimidin-4-yl]-5-hydroxy-3,9-diazaspiro[5.5]undecan-2-one
PubChem CID166349054
Molecular FormulaC19H21BrN4O2
Molecular Weight417.31 g/mol
Exact Mass416.08
IUPAC Name9-[5-(4-bromophenyl)pyrimidin-4-yl]-5-hydroxy-3,9-diazaspiro[5.5]undecan-2-one
SMILESO=C1CC2(CCN(c3ncncc3-c3ccc(Br)cc3)CC2)C(O)CN1
InChIInChI=1S/C19H21BrN4O2/c20-14-3-1-13(2-4-14)15-10-21-12-23-18(15)24-7-5-19(6-8-24)9-17(26)22-11-16(19)25/h1-4,10,12,16,25H,5-9,11H2,(H,22,26)
InChIKeyWIKXOGXUZDUKDE-UHFFFAOYSA-N
XLogP2.37
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.31
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[5-(4-bromophenyl)pyrimidin-4-yl]-5-hydroxy-3,9-diazaspiro[5.5]undecan-2-one?
The IUPAC name of 9-[5-(4-bromophenyl)pyrimidin-4-yl]-5-hydroxy-3,9-diazaspiro[5.5]undecan-2-one (CID 166349054) is 9-[5-(4-bromophenyl)pyrimidin-4-yl]-5-hydroxy-3,9-diazaspiro[5.5]undecan-2-one.
What is the SMILES notation for 9-[5-(4-bromophenyl)pyrimidin-4-yl]-5-hydroxy-3,9-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for 9-[5-(4-bromophenyl)pyrimidin-4-yl]-5-hydroxy-3,9-diazaspiro[5.5]undecan-2-one is O=C1CC2(CCN(c3ncncc3-c3ccc(Br)cc3)CC2)C(O)CN1.
What is the InChIKey of 9-[5-(4-bromophenyl)pyrimidin-4-yl]-5-hydroxy-3,9-diazaspiro[5.5]undecan-2-one?
The InChIKey is WIKXOGXUZDUKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN4O2/c20-14-3-1-13(2-4-14)15-10-21-12-23-18(15)24-7-5-19(6-8-24)9-17(26)22-11-16(19)25/h1-4,10,12,16,25H,5-9,11H2,(H,22,26).
What are the key properties of 9-[5-(4-bromophenyl)pyrimidin-4-yl]-5-hydroxy-3,9-diazaspiro[5.5]undecan-2-one?
9-[5-(4-bromophenyl)pyrimidin-4-yl]-5-hydroxy-3,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 417.31 g/mol, XLogP of 2.37, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-(4-bromophenyl)pyrimidin-4-yl]-5-hydroxy-3,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 166349054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).