(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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Related Compounds

(3R)-3-[4-[1-(5-cyclopropylpyrimidin-2-yl)azetidin-3-yl]oxyphenyl]-N-ethylbutanamide
CID 157122584
(5R)-5-[4-[1-(5-cyclopropylpyrimidin-2-yl)azetidin-3-yl]oxyphenyl]-3-oxohexanenitrile
CID 159833159
(4R)-4-[4-[(3R)-1-(5-ethoxypyrimidin-2-yl)pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 158443898
ethyl 2-[3-[4-(1-acetamidoethyl)phenoxy]azetidin-1-yl]pyrimidine-5-carboxylate
CID 123136125
4-[4-[1-[2-(ethylamino)pyrimidin-5-yl]azetidin-3-yl]oxyphenyl]pentan-2-one
CID 158419008
4-[4-[1-(4-cyclopentyloxyphenyl)azetidin-3-yl]oxyphenyl]pentan-2-one
CID 158241695
5-bromo-2-[3-[(2-methyl-4-pyridinyl)oxy]azetidin-1-yl]pyrimidine
CID 146079539
(3R)-3-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]-1-(1,2-thiazol-5-yl)butan-1-one
CID 152814463
(4R)-4-[4-(1-isoquinolin-1-ylazetidin-3-yl)oxyphenyl]pentan-2-one
CID 159004367
(4R)-4-[4-(azetidin-3-yloxy)phenyl]pentan-2-one;(4R)-4-[4-[1-(5-chloro-2-pyridinyl)azetidin-3-yl]oxyphenyl]pentan-2-one
CID 160796338
(4R)-4-[4-[1-(6-chloropyrimidin-4-yl)azetidin-3-yl]oxyphenyl]pentan-2-one;(4R)-4-[4-[1-[6-[cyclopropylmethyl(methyl)amino]pyrimidin-4-yl]azetidin-3-yl]oxyphenyl]pentan-2-one
CID 161243698
(4R)-4-[4-[(3R)-1-[5-chloro-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 159407633

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).