5-bromo-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-N-methylpyrimidin-2-amine

C18H23BrN4O — CID 171328758

IUPAC5-bromo-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-N-methylpyrimidin-2-amine
SMILESCOc1cccc(CN2CCC(N(C)c3ncc(Br)cn3)CC2)c1
InChIInChI=1S/C18H23BrN4O/c1-22(18-20-11-15(19)12-21-18)16-6-8-23(9-7-16)13-14-4-3-5-17(10-14)24-2/h3-5,10-12,16H,6-9,13H2,1-2H3
InChIKeyJHVNJTYORXWGHE-UHFFFAOYSA-N
MW391.31 g/mol
LogP3.35
Rot. Bonds5

About 5-bromo-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-N-methylpyrimidin-2-amine

5-bromo-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-N-methylpyrimidin-2-amine (PubChem CID 171328758) has the molecular formula C18H23BrN4O and a molecular weight of 391.31 g/mol. Its IUPAC name is 5-bromo-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-N-methylpyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-N-methylpyrimidin-2-amine
PubChem CID171328758
Molecular FormulaC18H23BrN4O
Molecular Weight391.31 g/mol
Exact Mass390.11
IUPAC Name5-bromo-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-N-methylpyrimidin-2-amine
SMILESCOc1cccc(CN2CCC(N(C)c3ncc(Br)cn3)CC2)c1
InChIInChI=1S/C18H23BrN4O/c1-22(18-20-11-15(19)12-21-18)16-6-8-23(9-7-16)13-14-4-3-5-17(10-14)24-2/h3-5,10-12,16H,6-9,13H2,1-2H3
InChIKeyJHVNJTYORXWGHE-UHFFFAOYSA-N
XLogP3.35
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.31
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-N,5-dimethylpyrimidin-2-amine
CID 171328544
5-bromo-N-methyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrimidin-2-amine
CID 171328148
4-(1-bromoethyl)-1-[(3-methoxyphenyl)methyl]piperidine
CID 106838408
4-chloro-1-[(3-methoxyphenyl)methyl]piperidine
CID 63389704
5-bromo-N-[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-yl]-N-methylpyrimidin-2-amine
CID 171327084
2-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]propan-2-ol
CID 172900058
(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-amine
CID 24904638
1-(1-benzylpiperidin-4-yl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 1148292
(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 63365148
[(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 165422363
4-methoxy-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-N-phenylbenzamide
CID 46047925
5-bromo-N-[1-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-N-methylpyrimidin-2-amine
CID 171328275

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-N-methylpyrimidin-2-amine?
The IUPAC name of 5-bromo-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-N-methylpyrimidin-2-amine (CID 171328758) is 5-bromo-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-N-methylpyrimidin-2-amine.
What is the SMILES notation for 5-bromo-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-N-methylpyrimidin-2-amine?
The canonical SMILES for 5-bromo-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-N-methylpyrimidin-2-amine is COc1cccc(CN2CCC(N(C)c3ncc(Br)cn3)CC2)c1.
What is the InChIKey of 5-bromo-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-N-methylpyrimidin-2-amine?
The InChIKey is JHVNJTYORXWGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN4O/c1-22(18-20-11-15(19)12-21-18)16-6-8-23(9-7-16)13-14-4-3-5-17(10-14)24-2/h3-5,10-12,16H,6-9,13H2,1-2H3.
What are the key properties of 5-bromo-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-N-methylpyrimidin-2-amine?
5-bromo-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-N-methylpyrimidin-2-amine has a molecular weight of 391.31 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-N-methylpyrimidin-2-amine is sourced from PubChem (CID 171328758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).