2-[4-bromo-2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]propanoic acid

C14H12BrN5O3 — CID 169397511

IUPAC2-[4-bromo-2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]propanoic acid
SMILESCC(Oc1ccc(Br)cc1-c1nc(N)nc(N)c1C#N)C(=O)O
InChIInChI=1S/C14H12BrN5O3/c1-6(13(21)22)23-10-3-2-7(15)4-8(10)11-9(5-16)12(17)20-14(18)19-11/h2-4,6H,1H3,(H,21,22)(H4,17,18,19,20)
InChIKeyGCMRMEXAZUFKBG-UHFFFAOYSA-N
MW378.19 g/mol
LogP1.79
Rot. Bonds4

About 2-[4-bromo-2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]propanoic acid

2-[4-bromo-2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]propanoic acid (PubChem CID 169397511) has the molecular formula C14H12BrN5O3 and a molecular weight of 378.19 g/mol. Its IUPAC name is 2-[4-bromo-2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-bromo-2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]propanoic acid
PubChem CID169397511
Molecular FormulaC14H12BrN5O3
Molecular Weight378.19 g/mol
Exact Mass377.01
IUPAC Name2-[4-bromo-2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]propanoic acid
SMILESCC(Oc1ccc(Br)cc1-c1nc(N)nc(N)c1C#N)C(=O)O
InChIInChI=1S/C14H12BrN5O3/c1-6(13(21)22)23-10-3-2-7(15)4-8(10)11-9(5-16)12(17)20-14(18)19-11/h2-4,6H,1H3,(H,21,22)(H4,17,18,19,20)
InChIKeyGCMRMEXAZUFKBG-UHFFFAOYSA-N
XLogP1.79
TPSA148.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.19
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2,4-diamino-6-[5-bromo-2-(2-methylpropoxy)phenyl]pyrimidine-5-carbonitrile
CID 169397375
2,4-diamino-6-[5-bromo-2-(cyanomethoxy)phenyl]pyrimidine-5-carbonitrile
CID 169396785
N-benzyl-2-[4-bromo-2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]acetamide
CID 169398120
2-[2,6-dichloro-4-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]propanoic acid
CID 169397510
2,4-diamino-6-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169397802
2,4-diamino-6-(4-bromo-2-methylphenyl)pyrimidine-5-carbonitrile
CID 169396212
(2S)-2-(5-bromo-2-cyanophenoxy)propanoic acid
CID 131211264
(2S)-2-(4-bromo-2-methylphenoxy)propanoic acid
CID 42316822
2-[4-bromo-2-(thiadiazol-4-yl)phenoxy]propanoic acid
CID 138683968
2,4-diamino-6-(5-chloro-2-prop-2-enoxyphenyl)pyrimidine-5-carbonitrile
CID 169397431
2,4-diamino-6-(2,4-dihydroxyphenyl)pyrimidine-5-carbonitrile
CID 169395987
2-[4-bromo-2-(3-propan-2-yl-1,2-oxazol-5-yl)phenoxy]propanoic acid
CID 138684043

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]propanoic acid?
The IUPAC name of 2-[4-bromo-2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]propanoic acid (CID 169397511) is 2-[4-bromo-2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]propanoic acid.
What is the SMILES notation for 2-[4-bromo-2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]propanoic acid?
The canonical SMILES for 2-[4-bromo-2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]propanoic acid is CC(Oc1ccc(Br)cc1-c1nc(N)nc(N)c1C#N)C(=O)O.
What is the InChIKey of 2-[4-bromo-2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]propanoic acid?
The InChIKey is GCMRMEXAZUFKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN5O3/c1-6(13(21)22)23-10-3-2-7(15)4-8(10)11-9(5-16)12(17)20-14(18)19-11/h2-4,6H,1H3,(H,21,22)(H4,17,18,19,20).
What are the key properties of 2-[4-bromo-2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]propanoic acid?
2-[4-bromo-2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]propanoic acid has a molecular weight of 378.19 g/mol, XLogP of 1.79, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]propanoic acid is sourced from PubChem (CID 169397511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).