5-bromo-4-[[[4-(dimethylamino)pyrimidin-2-yl]amino]methyl]-2-methoxyphenol

C14H17BrN4O2 — CID 167973223

IUPAC5-bromo-4-[[[4-(dimethylamino)pyrimidin-2-yl]amino]methyl]-2-methoxyphenol
SMILESCOc1cc(CNc2nccc(N(C)C)n2)c(Br)cc1O
InChIInChI=1S/C14H17BrN4O2/c1-19(2)13-4-5-16-14(18-13)17-8-9-6-12(21-3)11(20)7-10(9)15/h4-7,20H,8H2,1-3H3,(H,16,17,18)
InChIKeyAUYPITFSWDJWCD-UHFFFAOYSA-N
MW353.22 g/mol
LogP2.63
Rot. Bonds5

About 5-bromo-4-[[[4-(dimethylamino)pyrimidin-2-yl]amino]methyl]-2-methoxyphenol

5-bromo-4-[[[4-(dimethylamino)pyrimidin-2-yl]amino]methyl]-2-methoxyphenol (PubChem CID 167973223) has the molecular formula C14H17BrN4O2 and a molecular weight of 353.22 g/mol. Its IUPAC name is 5-bromo-4-[[[4-(dimethylamino)pyrimidin-2-yl]amino]methyl]-2-methoxyphenol.

Molecular Properties

Compound Name5-bromo-4-[[[4-(dimethylamino)pyrimidin-2-yl]amino]methyl]-2-methoxyphenol
PubChem CID167973223
Molecular FormulaC14H17BrN4O2
Molecular Weight353.22 g/mol
Exact Mass352.05
IUPAC Name5-bromo-4-[[[4-(dimethylamino)pyrimidin-2-yl]amino]methyl]-2-methoxyphenol
SMILESCOc1cc(CNc2nccc(N(C)C)n2)c(Br)cc1O
InChIInChI=1S/C14H17BrN4O2/c1-19(2)13-4-5-16-14(18-13)17-8-9-6-12(21-3)11(20)7-10(9)15/h4-7,20H,8H2,1-3H3,(H,16,17,18)
InChIKeyAUYPITFSWDJWCD-UHFFFAOYSA-N
XLogP2.63
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-bromo-4-[(hydroxyamino)methyl]-2-methoxyphenol
CID 117372651
2-N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-4-N,4-N-dimethylpyrimidine-2,4-diamine
CID 139010596
5-bromo-2-methoxy-4-[(2-methoxyethylamino)methyl]phenol
CID 115625537
4-N,4-N-dimethyl-2-N-(3-propan-2-yloxypropyl)pyrimidine-2,4-diamine
CID 133381954
5-bromo-4-[[(2-hydroxy-4-methylpentyl)amino]methyl]-2-methoxyphenol
CID 111122786
4-amino-N-[(2-bromo-4-hydroxy-5-methoxyphenyl)methyl]benzenesulfonamide
CID 68817319
2-[[(5-bromo-4-methoxy-2-pyridinyl)amino]methyl]phenol
CID 75470151
5-bromo-4-[[(2-ethyl-2-hydroxybutyl)amino]methyl]-2-methoxyphenol
CID 111122783
4-(aminooxymethyl)-5-bromo-2-methoxyphenol
CID 117372670
2-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-N,4-N-dimethylpyrimidine-2,4-diamine
CID 133382457
N-(4-bromo-2-methylphenyl)-2-[[4-(dimethylamino)pyrimidin-2-yl]amino]acetamide
CID 133382429
5-bromo-4-(2-hydroxypropyl)-2-methoxyphenol
CID 117406460

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[[[4-(dimethylamino)pyrimidin-2-yl]amino]methyl]-2-methoxyphenol?
The IUPAC name of 5-bromo-4-[[[4-(dimethylamino)pyrimidin-2-yl]amino]methyl]-2-methoxyphenol (CID 167973223) is 5-bromo-4-[[[4-(dimethylamino)pyrimidin-2-yl]amino]methyl]-2-methoxyphenol.
What is the SMILES notation for 5-bromo-4-[[[4-(dimethylamino)pyrimidin-2-yl]amino]methyl]-2-methoxyphenol?
The canonical SMILES for 5-bromo-4-[[[4-(dimethylamino)pyrimidin-2-yl]amino]methyl]-2-methoxyphenol is COc1cc(CNc2nccc(N(C)C)n2)c(Br)cc1O.
What is the InChIKey of 5-bromo-4-[[[4-(dimethylamino)pyrimidin-2-yl]amino]methyl]-2-methoxyphenol?
The InChIKey is AUYPITFSWDJWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4O2/c1-19(2)13-4-5-16-14(18-13)17-8-9-6-12(21-3)11(20)7-10(9)15/h4-7,20H,8H2,1-3H3,(H,16,17,18).
What are the key properties of 5-bromo-4-[[[4-(dimethylamino)pyrimidin-2-yl]amino]methyl]-2-methoxyphenol?
5-bromo-4-[[[4-(dimethylamino)pyrimidin-2-yl]amino]methyl]-2-methoxyphenol has a molecular weight of 353.22 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[[[4-(dimethylamino)pyrimidin-2-yl]amino]methyl]-2-methoxyphenol is sourced from PubChem (CID 167973223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).