2-[(1S)-5-(4-bromobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one

C21H19BrN6O2 — CID 21091733

IUPAC2-[(1S)-5-(4-bromobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one
SMILESCn1c(N2CC3C[C@H]2CN3C(=O)c2ccc(Br)cc2)nc(-c2ccncn2)cc1=O
InChIInChI=1S/C21H19BrN6O2/c1-26-19(29)9-18(17-6-7-23-12-24-17)25-21(26)28-11-15-8-16(28)10-27(15)20(30)13-2-4-14(22)5-3-13/h2-7,9,12,15-16H,8,10-11H2,1H3/t15?,16-/m0/s1
InChIKeyJUAVVYUEKJVPSV-LYKKTTPLSA-N
MW467.33 g/mol
LogP2.10
Rot. Bonds3

About 2-[(1S)-5-(4-bromobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one

2-[(1S)-5-(4-bromobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one (PubChem CID 21091733) has the molecular formula C21H19BrN6O2 and a molecular weight of 467.33 g/mol. Its IUPAC name is 2-[(1S)-5-(4-bromobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one.

Molecular Properties

Compound Name2-[(1S)-5-(4-bromobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one
PubChem CID21091733
Molecular FormulaC21H19BrN6O2
Molecular Weight467.33 g/mol
Exact Mass466.08
IUPAC Name2-[(1S)-5-(4-bromobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one
SMILESCn1c(N2CC3C[C@H]2CN3C(=O)c2ccc(Br)cc2)nc(-c2ccncn2)cc1=O
InChIInChI=1S/C21H19BrN6O2/c1-26-19(29)9-18(17-6-7-23-12-24-17)25-21(26)28-11-15-8-16(28)10-27(15)20(30)13-2-4-14(22)5-3-13/h2-7,9,12,15-16H,8,10-11H2,1H3/t15?,16-/m0/s1
InChIKeyJUAVVYUEKJVPSV-LYKKTTPLSA-N
XLogP2.10
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.33
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-5-(4-bromobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one?
The IUPAC name of 2-[(1S)-5-(4-bromobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one (CID 21091733) is 2-[(1S)-5-(4-bromobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one.
What is the SMILES notation for 2-[(1S)-5-(4-bromobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one?
The canonical SMILES for 2-[(1S)-5-(4-bromobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one is Cn1c(N2CC3C[C@H]2CN3C(=O)c2ccc(Br)cc2)nc(-c2ccncn2)cc1=O.
What is the InChIKey of 2-[(1S)-5-(4-bromobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one?
The InChIKey is JUAVVYUEKJVPSV-LYKKTTPLSA-N. The full InChI is InChI=1S/C21H19BrN6O2/c1-26-19(29)9-18(17-6-7-23-12-24-17)25-21(26)28-11-15-8-16(28)10-27(15)20(30)13-2-4-14(22)5-3-13/h2-7,9,12,15-16H,8,10-11H2,1H3/t15?,16-/m0/s1.
What are the key properties of 2-[(1S)-5-(4-bromobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one?
2-[(1S)-5-(4-bromobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one has a molecular weight of 467.33 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-5-(4-bromobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one is sourced from PubChem (CID 21091733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).