5-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidin-2-amine

C14H16BrN3O2 — CID 63874532

IUPAC5-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidin-2-amine
SMILESCOc1ccc(CCNc2ncc(Br)cn2)cc1OC
InChIInChI=1S/C14H16BrN3O2/c1-19-12-4-3-10(7-13(12)20-2)5-6-16-14-17-8-11(15)9-18-14/h3-4,7-9H,5-6H2,1-2H3,(H,16,17,18)
InChIKeyYMDGLWTXBORBMS-UHFFFAOYSA-N
MW338.21 g/mol
LogP2.91
Rot. Bonds6

About 5-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidin-2-amine

5-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidin-2-amine (PubChem CID 63874532) has the molecular formula C14H16BrN3O2 and a molecular weight of 338.21 g/mol. Its IUPAC name is 5-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidin-2-amine
PubChem CID63874532
Molecular FormulaC14H16BrN3O2
Molecular Weight338.21 g/mol
Exact Mass337.04
IUPAC Name5-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidin-2-amine
SMILESCOc1ccc(CCNc2ncc(Br)cn2)cc1OC
InChIInChI=1S/C14H16BrN3O2/c1-19-12-4-3-10(7-13(12)20-2)5-6-16-14-17-8-11(15)9-18-14/h3-4,7-9H,5-6H2,1-2H3,(H,16,17,18)
InChIKeyYMDGLWTXBORBMS-UHFFFAOYSA-N
XLogP2.91
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrimidin-2-amine
CID 63208375
N-[2-(3-bromo-4-methoxyphenyl)ethyl]-5-ethylpyrimidin-2-amine
CID 59643362
3-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyridin-2-amine
CID 105366661
N-[2-(3,4-dimethoxyphenyl)ethyl]-4,6-dimethylpyrimidin-2-amine;hydrochloride
CID 2969423
4,6-dichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,5-triazin-2-amine
CID 46179762
5-ethyl-N-[2-(4-methoxy-3-methylphenyl)ethyl]pyrimidin-2-amine
CID 59643398
3-bromo-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-2,5-diamine
CID 79530686
5-ethyl-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]pyrimidin-2-amine
CID 59643126
2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 115978129
2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(4-fluorophenyl)pyrimidine-5-carboxamide
CID 109261372
5-bromo-N-[2-(4-methoxy-3-methylphenyl)ethyl]pyridin-2-amine
CID 115146811
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydrazinylpyridin-3-amine
CID 82055014

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidin-2-amine?
The IUPAC name of 5-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidin-2-amine (CID 63874532) is 5-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidin-2-amine.
What is the SMILES notation for 5-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidin-2-amine?
The canonical SMILES for 5-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidin-2-amine is COc1ccc(CCNc2ncc(Br)cn2)cc1OC.
What is the InChIKey of 5-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidin-2-amine?
The InChIKey is YMDGLWTXBORBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2/c1-19-12-4-3-10(7-13(12)20-2)5-6-16-14-17-8-11(15)9-18-14/h3-4,7-9H,5-6H2,1-2H3,(H,16,17,18).
What are the key properties of 5-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidin-2-amine?
5-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidin-2-amine has a molecular weight of 338.21 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidin-2-amine is sourced from PubChem (CID 63874532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).