5-bromo-4-[4-(2-methoxyethyl)phenoxy]pyrimidin-2-amine

C13H14BrN3O2 — CID 80874710

IUPAC5-bromo-4-[4-(2-methoxyethyl)phenoxy]pyrimidin-2-amine
SMILESCOCCc1ccc(Oc2nc(N)ncc2Br)cc1
InChIInChI=1S/C13H14BrN3O2/c1-18-7-6-9-2-4-10(5-3-9)19-12-11(14)8-16-13(15)17-12/h2-5,8H,6-7H2,1H3,(H2,15,16,17)
InChIKeyWYQOIIPWXMUCAL-UHFFFAOYSA-N
MW324.18 g/mol
LogP2.80
Rot. Bonds5

About 5-bromo-4-[4-(2-methoxyethyl)phenoxy]pyrimidin-2-amine

5-bromo-4-[4-(2-methoxyethyl)phenoxy]pyrimidin-2-amine (PubChem CID 80874710) has the molecular formula C13H14BrN3O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is 5-bromo-4-[4-(2-methoxyethyl)phenoxy]pyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-4-[4-(2-methoxyethyl)phenoxy]pyrimidin-2-amine
PubChem CID80874710
Molecular FormulaC13H14BrN3O2
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC Name5-bromo-4-[4-(2-methoxyethyl)phenoxy]pyrimidin-2-amine
SMILESCOCCc1ccc(Oc2nc(N)ncc2Br)cc1
InChIInChI=1S/C13H14BrN3O2/c1-18-7-6-9-2-4-10(5-3-9)19-12-11(14)8-16-13(15)17-12/h2-5,8H,6-7H2,1H3,(H2,15,16,17)
InChIKeyWYQOIIPWXMUCAL-UHFFFAOYSA-N
XLogP2.80
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-Pyrimidinediamine, 5-((3-methoxyphenyl)methyl)-
CID 101067
2,4-Pyrimidinediamine, 5-((4-methoxyphenyl)methyl)-
CID 88462
2,4-Pyrimidinediamine, 5-((4-ethoxy-3-methoxyphenyl)methyl)-
CID 463109
2,4-Pyrimidinediamine, 5-((3-methoxy-4-(2-propenyloxy)phenyl)methyl)-
CID 3078601
2-[4-(2-Pyrimidinyloxy)phenyl]acetonitrile
CID 2764393
Pyrimidine, 5-hexyl-2-[4-(nonyloxy)phenyl]-
CID 3084983
5-[(4-Butoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 623352
2,4-Diamino-5-[4-trifluoromethoxybenzyl]pyrimidine
CID 625108
Pyrimidine, 5-hexyl-2-[4-(pentyloxy)phenyl]-
CID 12238609
Pyrimidine, 2-[4-(heptyloxy)phenyl]-5-hexyl-
CID 12238611
5-(4-Isobutoxy-benzyl)-pyrimidine-2,4-diamine
CID 739795
2,4-Pyrimidinediamine, 5-[[4-(1-methylethoxy)phenyl]methyl]-
CID 826184

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[4-(2-methoxyethyl)phenoxy]pyrimidin-2-amine?
The IUPAC name of 5-bromo-4-[4-(2-methoxyethyl)phenoxy]pyrimidin-2-amine (CID 80874710) is 5-bromo-4-[4-(2-methoxyethyl)phenoxy]pyrimidin-2-amine.
What is the SMILES notation for 5-bromo-4-[4-(2-methoxyethyl)phenoxy]pyrimidin-2-amine?
The canonical SMILES for 5-bromo-4-[4-(2-methoxyethyl)phenoxy]pyrimidin-2-amine is COCCc1ccc(Oc2nc(N)ncc2Br)cc1.
What is the InChIKey of 5-bromo-4-[4-(2-methoxyethyl)phenoxy]pyrimidin-2-amine?
The InChIKey is WYQOIIPWXMUCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2/c1-18-7-6-9-2-4-10(5-3-9)19-12-11(14)8-16-13(15)17-12/h2-5,8H,6-7H2,1H3,(H2,15,16,17).
What are the key properties of 5-bromo-4-[4-(2-methoxyethyl)phenoxy]pyrimidin-2-amine?
5-bromo-4-[4-(2-methoxyethyl)phenoxy]pyrimidin-2-amine has a molecular weight of 324.18 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[4-(2-methoxyethyl)phenoxy]pyrimidin-2-amine is sourced from PubChem (CID 80874710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).