2-[2-(4-bromocyclohexa-2,4-dien-1-yl)-1,4-oxazepan-4-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one

C21H23BrN4O2 — CID 90916836

IUPAC2-[2-(4-bromocyclohexa-2,4-dien-1-yl)-1,4-oxazepan-4-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
SMILESCn1c(N2CCCOC(C3C=CC(Br)=CC3)C2)nc(-c2ccncc2)cc1=O
InChIInChI=1S/C21H23BrN4O2/c1-25-20(27)13-18(15-7-9-23-10-8-15)24-21(25)26-11-2-12-28-19(14-26)16-3-5-17(22)6-4-16/h3,5-10,13,16,19H,2,4,11-12,14H2,1H3
InChIKeyIJEKBDUJWXDQCT-UHFFFAOYSA-N
MW443.35 g/mol
LogP3.29
Rot. Bonds3

About 2-[2-(4-bromocyclohexa-2,4-dien-1-yl)-1,4-oxazepan-4-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one

2-[2-(4-bromocyclohexa-2,4-dien-1-yl)-1,4-oxazepan-4-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one (PubChem CID 90916836) has the molecular formula C21H23BrN4O2 and a molecular weight of 443.35 g/mol. Its IUPAC name is 2-[2-(4-bromocyclohexa-2,4-dien-1-yl)-1,4-oxazepan-4-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(4-bromocyclohexa-2,4-dien-1-yl)-1,4-oxazepan-4-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
PubChem CID90916836
Molecular FormulaC21H23BrN4O2
Molecular Weight443.35 g/mol
Exact Mass442.10
IUPAC Name2-[2-(4-bromocyclohexa-2,4-dien-1-yl)-1,4-oxazepan-4-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
SMILESCn1c(N2CCCOC(C3C=CC(Br)=CC3)C2)nc(-c2ccncc2)cc1=O
InChIInChI=1S/C21H23BrN4O2/c1-25-20(27)13-18(15-7-9-23-10-8-15)24-21(25)26-11-2-12-28-19(14-26)16-3-5-17(22)6-4-16/h3,5-10,13,16,19H,2,4,11-12,14H2,1H3
InChIKeyIJEKBDUJWXDQCT-UHFFFAOYSA-N
XLogP3.29
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.35
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromocyclohexa-2,4-dien-1-yl)-1,4-oxazepan-4-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The IUPAC name of 2-[2-(4-bromocyclohexa-2,4-dien-1-yl)-1,4-oxazepan-4-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one (CID 90916836) is 2-[2-(4-bromocyclohexa-2,4-dien-1-yl)-1,4-oxazepan-4-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one.
What is the SMILES notation for 2-[2-(4-bromocyclohexa-2,4-dien-1-yl)-1,4-oxazepan-4-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The canonical SMILES for 2-[2-(4-bromocyclohexa-2,4-dien-1-yl)-1,4-oxazepan-4-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one is Cn1c(N2CCCOC(C3C=CC(Br)=CC3)C2)nc(-c2ccncc2)cc1=O.
What is the InChIKey of 2-[2-(4-bromocyclohexa-2,4-dien-1-yl)-1,4-oxazepan-4-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The InChIKey is IJEKBDUJWXDQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN4O2/c1-25-20(27)13-18(15-7-9-23-10-8-15)24-21(25)26-11-2-12-28-19(14-26)16-3-5-17(22)6-4-16/h3,5-10,13,16,19H,2,4,11-12,14H2,1H3.
What are the key properties of 2-[2-(4-bromocyclohexa-2,4-dien-1-yl)-1,4-oxazepan-4-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
2-[2-(4-bromocyclohexa-2,4-dien-1-yl)-1,4-oxazepan-4-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one has a molecular weight of 443.35 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromocyclohexa-2,4-dien-1-yl)-1,4-oxazepan-4-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one is sourced from PubChem (CID 90916836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).