2-(3-bromo-4-methoxyphenyl)-4-(propylaminomethyl)-1H-pyrimidin-6-one

C15H18BrN3O2 — CID 136827172

IUPAC2-(3-bromo-4-methoxyphenyl)-4-(propylaminomethyl)-1H-pyrimidin-6-one
SMILESCCCNCc1cc(=O)[nH]c(-c2ccc(OC)c(Br)c2)n1
InChIInChI=1S/C15H18BrN3O2/c1-3-6-17-9-11-8-14(20)19-15(18-11)10-4-5-13(21-2)12(16)7-10/h4-5,7-8,17H,3,6,9H2,1-2H3,(H,18,19,20)
InChIKeyACHFTWVWJKUNIC-UHFFFAOYSA-N
MW352.23 g/mol
LogP2.71
Rot. Bonds6

About 2-(3-bromo-4-methoxyphenyl)-4-(propylaminomethyl)-1H-pyrimidin-6-one

2-(3-bromo-4-methoxyphenyl)-4-(propylaminomethyl)-1H-pyrimidin-6-one (PubChem CID 136827172) has the molecular formula C15H18BrN3O2 and a molecular weight of 352.23 g/mol. Its IUPAC name is 2-(3-bromo-4-methoxyphenyl)-4-(propylaminomethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3-bromo-4-methoxyphenyl)-4-(propylaminomethyl)-1H-pyrimidin-6-one
PubChem CID136827172
Molecular FormulaC15H18BrN3O2
Molecular Weight352.23 g/mol
Exact Mass351.06
IUPAC Name2-(3-bromo-4-methoxyphenyl)-4-(propylaminomethyl)-1H-pyrimidin-6-one
SMILESCCCNCc1cc(=O)[nH]c(-c2ccc(OC)c(Br)c2)n1
InChIInChI=1S/C15H18BrN3O2/c1-3-6-17-9-11-8-14(20)19-15(18-11)10-4-5-13(21-2)12(16)7-10/h4-5,7-8,17H,3,6,9H2,1-2H3,(H,18,19,20)
InChIKeyACHFTWVWJKUNIC-UHFFFAOYSA-N
XLogP2.71
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(3-bromo-4-methoxyphenyl)-1H-imidazol-5-yl]methyl]propan-1-amine
CID 106951277
2-(3,4-dimethoxyphenyl)-4-(methylaminomethyl)-1H-pyrimidin-6-one
CID 135978185
2-(3-bromo-4-chlorophenyl)-4-[(2-methylpropylamino)methyl]-1H-pyrimidin-6-one
CID 136920385
2-(3-bromo-4-methoxyphenyl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one
CID 63611790
2-(4-fluoro-3-methoxyphenyl)-4-propyl-1H-pyrimidin-6-one
CID 136889657
4-ethyl-2-(4-fluoro-3-methoxyphenyl)-1H-pyrimidin-6-one
CID 136938663
N-[[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62137567
2-[2-(3-bromo-4-methoxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid
CID 136827159
2-(4-fluoro-3-methoxyphenyl)-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 136889663
2-(3-bromo-4-methylphenyl)-4-(2-methylpropyl)-1H-pyrimidin-6-one
CID 136701879
6-(3,4-dimethoxyphenyl)-3-(propylaminomethyl)-1H-pyridin-2-one
CID 82517620
2-(2-methoxypropyl)-4-(propylaminomethyl)-1H-pyrimidin-6-one
CID 136852167

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methoxyphenyl)-4-(propylaminomethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(3-bromo-4-methoxyphenyl)-4-(propylaminomethyl)-1H-pyrimidin-6-one (CID 136827172) is 2-(3-bromo-4-methoxyphenyl)-4-(propylaminomethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3-bromo-4-methoxyphenyl)-4-(propylaminomethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3-bromo-4-methoxyphenyl)-4-(propylaminomethyl)-1H-pyrimidin-6-one is CCCNCc1cc(=O)[nH]c(-c2ccc(OC)c(Br)c2)n1.
What is the InChIKey of 2-(3-bromo-4-methoxyphenyl)-4-(propylaminomethyl)-1H-pyrimidin-6-one?
The InChIKey is ACHFTWVWJKUNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O2/c1-3-6-17-9-11-8-14(20)19-15(18-11)10-4-5-13(21-2)12(16)7-10/h4-5,7-8,17H,3,6,9H2,1-2H3,(H,18,19,20).
What are the key properties of 2-(3-bromo-4-methoxyphenyl)-4-(propylaminomethyl)-1H-pyrimidin-6-one?
2-(3-bromo-4-methoxyphenyl)-4-(propylaminomethyl)-1H-pyrimidin-6-one has a molecular weight of 352.23 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methoxyphenyl)-4-(propylaminomethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136827172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).