(2-bromo-5-methoxyphenyl)-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone

C19H21BrN4O2 — CID 175650355

IUPAC(2-bromo-5-methoxyphenyl)-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone
SMILESCOc1ccc(Br)c(C(=O)N2C3CC2CN(c2cc(C)nc(C)n2)C3)c1
InChIInChI=1S/C19H21BrN4O2/c1-11-6-18(22-12(2)21-11)23-9-13-7-14(10-23)24(13)19(25)16-8-15(26-3)4-5-17(16)20/h4-6,8,13-14H,7,9-10H2,1-3H3
InChIKeyVISJAAMVDAEIDD-UHFFFAOYSA-N
MW417.31 g/mol
LogP2.97
Rot. Bonds3

About (2-bromo-5-methoxyphenyl)-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone

(2-bromo-5-methoxyphenyl)-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone (PubChem CID 175650355) has the molecular formula C19H21BrN4O2 and a molecular weight of 417.31 g/mol. Its IUPAC name is (2-bromo-5-methoxyphenyl)-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone.

Molecular Properties

Compound Name(2-bromo-5-methoxyphenyl)-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone
PubChem CID175650355
Molecular FormulaC19H21BrN4O2
Molecular Weight417.31 g/mol
Exact Mass416.08
IUPAC Name(2-bromo-5-methoxyphenyl)-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone
SMILESCOc1ccc(Br)c(C(=O)N2C3CC2CN(c2cc(C)nc(C)n2)C3)c1
InChIInChI=1S/C19H21BrN4O2/c1-11-6-18(22-12(2)21-11)23-9-13-7-14(10-23)24(13)19(25)16-8-15(26-3)4-5-17(16)20/h4-6,8,13-14H,7,9-10H2,1-3H3
InChIKeyVISJAAMVDAEIDD-UHFFFAOYSA-N
XLogP2.97
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.31
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 175650425
4-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one
CID 175650582
(2-bromo-5-methoxyphenyl)-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 122333358
(2-bromo-5-methoxyphenyl)-[(1S,5S)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 129374411
(2-bromo-5-methoxyphenyl)-(3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 121185946
(2-bromo-5-methoxyphenyl)-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]methanone
CID 122151894
1-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-pyridin-3-ylethanone
CID 175648736
1-[1-(2-bromo-5-methoxybenzoyl)azetidin-3-yl]pyrrolidine-2,5-dione
CID 91625264
methyl N-[4-[[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]sulfonyl]phenyl]carbamate
CID 172906630
(2-bromo-5-methoxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261775
(2-bromo-5-methoxyphenyl)-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]methanone
CID 90593364
[(3R)-3-aminopyrrolidin-1-yl]-(2-bromo-5-methoxyphenyl)methanone
CID 81468954

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-methoxyphenyl)-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone?
The IUPAC name of (2-bromo-5-methoxyphenyl)-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone (CID 175650355) is (2-bromo-5-methoxyphenyl)-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone.
What is the SMILES notation for (2-bromo-5-methoxyphenyl)-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone?
The canonical SMILES for (2-bromo-5-methoxyphenyl)-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone is COc1ccc(Br)c(C(=O)N2C3CC2CN(c2cc(C)nc(C)n2)C3)c1.
What is the InChIKey of (2-bromo-5-methoxyphenyl)-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone?
The InChIKey is VISJAAMVDAEIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN4O2/c1-11-6-18(22-12(2)21-11)23-9-13-7-14(10-23)24(13)19(25)16-8-15(26-3)4-5-17(16)20/h4-6,8,13-14H,7,9-10H2,1-3H3.
What are the key properties of (2-bromo-5-methoxyphenyl)-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone?
(2-bromo-5-methoxyphenyl)-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone has a molecular weight of 417.31 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-methoxyphenyl)-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone is sourced from PubChem (CID 175650355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).