2-[4-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]propan-1-amine

C14H16BrN3O — CID 116897844

IUPAC2-[4-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]propan-1-amine
SMILESCOc1ccc(-c2ccnc(C(C)CN)n2)cc1Br
InChIInChI=1S/C14H16BrN3O/c1-9(8-16)14-17-6-5-12(18-14)10-3-4-13(19-2)11(15)7-10/h3-7,9H,8,16H2,1-2H3
InChIKeyADONVXCVORYABZ-UHFFFAOYSA-N
MW322.21 g/mol
LogP2.98
Rot. Bonds4

About 2-[4-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]propan-1-amine

2-[4-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]propan-1-amine (PubChem CID 116897844) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is 2-[4-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]propan-1-amine.

Molecular Properties

Compound Name2-[4-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]propan-1-amine
PubChem CID116897844
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC Name2-[4-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]propan-1-amine
SMILESCOc1ccc(-c2ccnc(C(C)CN)n2)cc1Br
InChIInChI=1S/C14H16BrN3O/c1-9(8-16)14-17-6-5-12(18-14)10-3-4-13(19-2)11(15)7-10/h3-7,9H,8,16H2,1-2H3
InChIKeyADONVXCVORYABZ-UHFFFAOYSA-N
XLogP2.98
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]methanethiol
CID 116900340
1-[4-(3-bromo-4-methoxyphenyl)-6-methylpyrimidin-2-yl]ethanamine
CID 116892490
2-[4-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]acetic acid
CID 116899794
2-amino-2-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]ethanol
CID 116902164
2-[4-(5-bromo-2-methoxyphenyl)-6-methylpyrimidin-2-yl]propan-1-amine
CID 116892702
4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-amine
CID 746809
3-methyl-2-[4-(4-methylphenyl)pyrimidin-2-yl]butan-1-amine
CID 116903207
1-[2-(3-bromo-4-methoxyphenyl)pyrimidin-4-yl]butan-2-amine
CID 106951252
3-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 106950877
[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]methanamine
CID 82475463
3-(3-bromo-4-methoxyphenyl)-1-methylpyrazol-5-amine
CID 61033459
3-(3-bromo-4-methoxyphenyl)pyrazin-2-amine
CID 112559163

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]propan-1-amine?
The IUPAC name of 2-[4-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]propan-1-amine (CID 116897844) is 2-[4-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]propan-1-amine.
What is the SMILES notation for 2-[4-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]propan-1-amine?
The canonical SMILES for 2-[4-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]propan-1-amine is COc1ccc(-c2ccnc(C(C)CN)n2)cc1Br.
What is the InChIKey of 2-[4-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]propan-1-amine?
The InChIKey is ADONVXCVORYABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O/c1-9(8-16)14-17-6-5-12(18-14)10-3-4-13(19-2)11(15)7-10/h3-7,9H,8,16H2,1-2H3.
What are the key properties of 2-[4-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]propan-1-amine?
2-[4-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]propan-1-amine has a molecular weight of 322.21 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]propan-1-amine is sourced from PubChem (CID 116897844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).