(3R)-3-[4-[1-(5-bromopyrimidin-2-yl)azetidin-3-yl]oxyphenyl]-N,N-dimethylbutanamide

C19H23BrN4O2 — CID 158833109

IUPAC(3R)-3-[4-[1-(5-bromopyrimidin-2-yl)azetidin-3-yl]oxyphenyl]-N,N-dimethylbutanamide
SMILESC[C@H](CC(=O)N(C)C)c1ccc(OC2CN(c3ncc(Br)cn3)C2)cc1
InChIInChI=1S/C19H23BrN4O2/c1-13(8-18(25)23(2)3)14-4-6-16(7-5-14)26-17-11-24(12-17)19-21-9-15(20)10-22-19/h4-7,9-10,13,17H,8,11-12H2,1-3H3/t13-/m1/s1
InChIKeyIXHHUUKHSNTKLJ-CYBMUJFWSA-N
MW419.32 g/mol
LogP3.09
Rot. Bonds6

About (3R)-3-[4-[1-(5-bromopyrimidin-2-yl)azetidin-3-yl]oxyphenyl]-N,N-dimethylbutanamide

(3R)-3-[4-[1-(5-bromopyrimidin-2-yl)azetidin-3-yl]oxyphenyl]-N,N-dimethylbutanamide (PubChem CID 158833109) has the molecular formula C19H23BrN4O2 and a molecular weight of 419.32 g/mol. Its IUPAC name is (3R)-3-[4-[1-(5-bromopyrimidin-2-yl)azetidin-3-yl]oxyphenyl]-N,N-dimethylbutanamide.

Molecular Properties

Compound Name(3R)-3-[4-[1-(5-bromopyrimidin-2-yl)azetidin-3-yl]oxyphenyl]-N,N-dimethylbutanamide
PubChem CID158833109
Molecular FormulaC19H23BrN4O2
Molecular Weight419.32 g/mol
Exact Mass418.10
IUPAC Name(3R)-3-[4-[1-(5-bromopyrimidin-2-yl)azetidin-3-yl]oxyphenyl]-N,N-dimethylbutanamide
SMILESC[C@H](CC(=O)N(C)C)c1ccc(OC2CN(c3ncc(Br)cn3)C2)cc1
InChIInChI=1S/C19H23BrN4O2/c1-13(8-18(25)23(2)3)14-4-6-16(7-5-14)26-17-11-24(12-17)19-21-9-15(20)10-22-19/h4-7,9-10,13,17H,8,11-12H2,1-3H3/t13-/m1/s1
InChIKeyIXHHUUKHSNTKLJ-CYBMUJFWSA-N
XLogP3.09
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[1-(5-bromopyrimidin-2-yl)azetidin-3-yl]oxyphenyl]-N,N-dimethylbutanamide?
The IUPAC name of (3R)-3-[4-[1-(5-bromopyrimidin-2-yl)azetidin-3-yl]oxyphenyl]-N,N-dimethylbutanamide (CID 158833109) is (3R)-3-[4-[1-(5-bromopyrimidin-2-yl)azetidin-3-yl]oxyphenyl]-N,N-dimethylbutanamide.
What is the SMILES notation for (3R)-3-[4-[1-(5-bromopyrimidin-2-yl)azetidin-3-yl]oxyphenyl]-N,N-dimethylbutanamide?
The canonical SMILES for (3R)-3-[4-[1-(5-bromopyrimidin-2-yl)azetidin-3-yl]oxyphenyl]-N,N-dimethylbutanamide is C[C@H](CC(=O)N(C)C)c1ccc(OC2CN(c3ncc(Br)cn3)C2)cc1.
What is the InChIKey of (3R)-3-[4-[1-(5-bromopyrimidin-2-yl)azetidin-3-yl]oxyphenyl]-N,N-dimethylbutanamide?
The InChIKey is IXHHUUKHSNTKLJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H23BrN4O2/c1-13(8-18(25)23(2)3)14-4-6-16(7-5-14)26-17-11-24(12-17)19-21-9-15(20)10-22-19/h4-7,9-10,13,17H,8,11-12H2,1-3H3/t13-/m1/s1.
What are the key properties of (3R)-3-[4-[1-(5-bromopyrimidin-2-yl)azetidin-3-yl]oxyphenyl]-N,N-dimethylbutanamide?
(3R)-3-[4-[1-(5-bromopyrimidin-2-yl)azetidin-3-yl]oxyphenyl]-N,N-dimethylbutanamide has a molecular weight of 419.32 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[1-(5-bromopyrimidin-2-yl)azetidin-3-yl]oxyphenyl]-N,N-dimethylbutanamide is sourced from PubChem (CID 158833109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).