N-[[2-(3-bromo-4-methoxyphenyl)pyrimidin-5-yl]methyl]-2-methylpropan-2-amine

C16H20BrN3O — CID 106951230

IUPACN-[[2-(3-bromo-4-methoxyphenyl)pyrimidin-5-yl]methyl]-2-methylpropan-2-amine
SMILESCOc1ccc(-c2ncc(CNC(C)(C)C)cn2)cc1Br
InChIInChI=1S/C16H20BrN3O/c1-16(2,3)20-10-11-8-18-15(19-9-11)12-5-6-14(21-4)13(17)7-12/h5-9,20H,10H2,1-4H3
InChIKeyKTRZSBXITLLWEE-UHFFFAOYSA-N
MW350.26 g/mol
LogP3.80
Rot. Bonds4

About N-[[2-(3-bromo-4-methoxyphenyl)pyrimidin-5-yl]methyl]-2-methylpropan-2-amine

N-[[2-(3-bromo-4-methoxyphenyl)pyrimidin-5-yl]methyl]-2-methylpropan-2-amine (PubChem CID 106951230) has the molecular formula C16H20BrN3O and a molecular weight of 350.26 g/mol. Its IUPAC name is N-[[2-(3-bromo-4-methoxyphenyl)pyrimidin-5-yl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[2-(3-bromo-4-methoxyphenyl)pyrimidin-5-yl]methyl]-2-methylpropan-2-amine
PubChem CID106951230
Molecular FormulaC16H20BrN3O
Molecular Weight350.26 g/mol
Exact Mass349.08
IUPAC NameN-[[2-(3-bromo-4-methoxyphenyl)pyrimidin-5-yl]methyl]-2-methylpropan-2-amine
SMILESCOc1ccc(-c2ncc(CNC(C)(C)C)cn2)cc1Br
InChIInChI=1S/C16H20BrN3O/c1-16(2,3)20-10-11-8-18-15(19-9-11)12-5-6-14(21-4)13(17)7-12/h5-9,20H,10H2,1-4H3
InChIKeyKTRZSBXITLLWEE-UHFFFAOYSA-N
XLogP3.80
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 106950694
1-[2-(3-bromo-4-methylphenyl)pyrimidin-5-yl]-N-methylmethanamine
CID 107915562
2-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]ethanol
CID 63063539
(1R)-1-[2-(3-bromo-4-methoxyphenyl)-4-methylpyrimidin-5-yl]ethanol
CID 106951244
(1S)-1-[2-(3-bromo-4-methoxyphenyl)-4-methylpyrimidin-5-yl]ethanol
CID 106951245
3-[(3-bromo-4-methoxyphenyl)methylamino]-3-methylbutan-1-ol
CID 111469026
N-[(6-methoxy-3-pyridinyl)methyl]-2-methylpropan-2-amine
CID 62292084
3-[[5-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]amino]propanenitrile
CID 116975700
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylpropan-2-amine
CID 4717191
3-(3-bromo-4-methoxyphenyl)-5-(methoxymethyl)-1,2,4-oxadiazole
CID 2040223
2-(3-bromo-4-methoxyphenyl)-5-[(3-bromo-4-methoxyphenyl)methyl]-4,6-dimethylpyrimidine
CID 21232276
N-[[3-bromo-4-(pyridin-4-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63062502

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-bromo-4-methoxyphenyl)pyrimidin-5-yl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[2-(3-bromo-4-methoxyphenyl)pyrimidin-5-yl]methyl]-2-methylpropan-2-amine (CID 106951230) is N-[[2-(3-bromo-4-methoxyphenyl)pyrimidin-5-yl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[2-(3-bromo-4-methoxyphenyl)pyrimidin-5-yl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[2-(3-bromo-4-methoxyphenyl)pyrimidin-5-yl]methyl]-2-methylpropan-2-amine is COc1ccc(-c2ncc(CNC(C)(C)C)cn2)cc1Br.
What is the InChIKey of N-[[2-(3-bromo-4-methoxyphenyl)pyrimidin-5-yl]methyl]-2-methylpropan-2-amine?
The InChIKey is KTRZSBXITLLWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O/c1-16(2,3)20-10-11-8-18-15(19-9-11)12-5-6-14(21-4)13(17)7-12/h5-9,20H,10H2,1-4H3.
What are the key properties of N-[[2-(3-bromo-4-methoxyphenyl)pyrimidin-5-yl]methyl]-2-methylpropan-2-amine?
N-[[2-(3-bromo-4-methoxyphenyl)pyrimidin-5-yl]methyl]-2-methylpropan-2-amine has a molecular weight of 350.26 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-bromo-4-methoxyphenyl)pyrimidin-5-yl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 106951230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).