2-[(4-bromophenyl)methyl]-4-(methylaminomethyl)-1H-pyrimidin-6-one

C13H14BrN3O — CID 135978166

IUPAC2-[(4-bromophenyl)methyl]-4-(methylaminomethyl)-1H-pyrimidin-6-one
SMILESCNCc1cc(=O)[nH]c(Cc2ccc(Br)cc2)n1
InChIInChI=1S/C13H14BrN3O/c1-15-8-11-7-13(18)17-12(16-11)6-9-2-4-10(14)5-3-9/h2-5,7,15H,6,8H2,1H3,(H,16,17,18)
InChIKeyHJXPSWIYWBTWPM-UHFFFAOYSA-N
MW308.18 g/mol
LogP1.84
Rot. Bonds4

About 2-[(4-bromophenyl)methyl]-4-(methylaminomethyl)-1H-pyrimidin-6-one

2-[(4-bromophenyl)methyl]-4-(methylaminomethyl)-1H-pyrimidin-6-one (PubChem CID 135978166) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-4-(methylaminomethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-4-(methylaminomethyl)-1H-pyrimidin-6-one
PubChem CID135978166
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC Name2-[(4-bromophenyl)methyl]-4-(methylaminomethyl)-1H-pyrimidin-6-one
SMILESCNCc1cc(=O)[nH]c(Cc2ccc(Br)cc2)n1
InChIInChI=1S/C13H14BrN3O/c1-15-8-11-7-13(18)17-12(16-11)6-9-2-4-10(14)5-3-9/h2-5,7,15H,6,8H2,1H3,(H,16,17,18)
InChIKeyHJXPSWIYWBTWPM-UHFFFAOYSA-N
XLogP1.84
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(chloromethyl)-2-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one
CID 135978457
4-(aminomethyl)-2-[(4-chlorophenyl)methyl]-1H-pyrimidin-6-one
CID 135978286
2-[(4-bromophenyl)methyl]-4-(1-methylpyrazol-4-yl)-1H-pyrimidin-6-one
CID 136771794
2-tert-butyl-4-(methylaminomethyl)-1H-pyrimidin-6-one
CID 135978262
2-(3-fluoro-4-methylphenyl)-4-(methylaminomethyl)-1H-pyrimidin-6-one
CID 135978384
4-(methylaminomethyl)-2-(3-methylphenyl)-1H-pyrimidin-6-one
CID 135978433
1-[4-bromo-6-(methylaminomethyl)-2-pyridinyl]-N-methylmethanamine
CID 70648411
4-(methylaminomethyl)-2-(oxolan-3-ylmethyl)-1H-pyrimidin-6-one
CID 136886307
1-[2-[(4-bromophenyl)methyl]pyrimidin-4-yl]-N-methylmethanamine
CID 62748086
6-methyl-4-(methylaminomethyl)-1H-pyrimidin-2-one
CID 82467833
2-[(4-bromophenyl)methyl]-3H-quinazolin-4-one
CID 137240406
2-[(2,4-dichlorophenyl)methyl]-4-(ethylaminomethyl)-1H-pyrimidin-6-one
CID 135978205

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-4-(methylaminomethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[(4-bromophenyl)methyl]-4-(methylaminomethyl)-1H-pyrimidin-6-one (CID 135978166) is 2-[(4-bromophenyl)methyl]-4-(methylaminomethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-4-(methylaminomethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-4-(methylaminomethyl)-1H-pyrimidin-6-one is CNCc1cc(=O)[nH]c(Cc2ccc(Br)cc2)n1.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-4-(methylaminomethyl)-1H-pyrimidin-6-one?
The InChIKey is HJXPSWIYWBTWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O/c1-15-8-11-7-13(18)17-12(16-11)6-9-2-4-10(14)5-3-9/h2-5,7,15H,6,8H2,1H3,(H,16,17,18).
What are the key properties of 2-[(4-bromophenyl)methyl]-4-(methylaminomethyl)-1H-pyrimidin-6-one?
2-[(4-bromophenyl)methyl]-4-(methylaminomethyl)-1H-pyrimidin-6-one has a molecular weight of 308.18 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-4-(methylaminomethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135978166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).