5-bromo-4-[(4-ethylphenyl)methyl-methylamino]-1H-pyrimidin-6-one

C14H16BrN3O — CID 136970837

IUPAC5-bromo-4-[(4-ethylphenyl)methyl-methylamino]-1H-pyrimidin-6-one
SMILESCCc1ccc(CN(C)c2nc[nH]c(=O)c2Br)cc1
InChIInChI=1S/C14H16BrN3O/c1-3-10-4-6-11(7-5-10)8-18(2)13-12(15)14(19)17-9-16-13/h4-7,9H,3,8H2,1-2H3,(H,16,17,19)
InChIKeyIMHTVDAAXKLNBQ-UHFFFAOYSA-N
MW322.21 g/mol
LogP2.73
Rot. Bonds4

About 5-bromo-4-[(4-ethylphenyl)methyl-methylamino]-1H-pyrimidin-6-one

5-bromo-4-[(4-ethylphenyl)methyl-methylamino]-1H-pyrimidin-6-one (PubChem CID 136970837) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is 5-bromo-4-[(4-ethylphenyl)methyl-methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(4-ethylphenyl)methyl-methylamino]-1H-pyrimidin-6-one
PubChem CID136970837
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC Name5-bromo-4-[(4-ethylphenyl)methyl-methylamino]-1H-pyrimidin-6-one
SMILESCCc1ccc(CN(C)c2nc[nH]c(=O)c2Br)cc1
InChIInChI=1S/C14H16BrN3O/c1-3-10-4-6-11(7-5-10)8-18(2)13-12(15)14(19)17-9-16-13/h4-7,9H,3,8H2,1-2H3,(H,16,17,19)
InChIKeyIMHTVDAAXKLNBQ-UHFFFAOYSA-N
XLogP2.73
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-aminopropyl(methyl)amino]-5-bromo-1H-pyrimidin-6-one
CID 136972460
4-[benzyl(methyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136970695
5-iodo-4-[methyl(pyridin-4-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136993976
5-bromo-4-[3-methoxypropyl(methyl)amino]-1H-pyrimidin-6-one
CID 136957802
5-iodo-4-[(4-methoxyphenyl)methyl-methylamino]-1H-pyrimidin-6-one
CID 136970981
4-[(4-aminophenyl)methyl-cyclopropylamino]-5-bromo-1H-pyrimidin-6-one
CID 136979258
5-bromo-4-[2-(tert-butylamino)ethyl-methylamino]-1H-pyrimidin-6-one
CID 136989726
5-bromo-N-[(4-ethylphenyl)methyl]-N-methylpyrimidin-4-amine
CID 66339754
4-[(2-aminophenyl)methyl-propylamino]-5-bromo-1H-pyrimidin-6-one
CID 136979290
5-bromo-4-[1-(2-chlorophenyl)ethyl-methylamino]-1H-pyrimidin-6-one
CID 136990160
4-[bis(2-aminoethyl)amino]-5-bromo-1H-pyrimidin-6-one
CID 137008125
5-chloro-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-1H-pyrimidin-6-one
CID 136971007

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(4-ethylphenyl)methyl-methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[(4-ethylphenyl)methyl-methylamino]-1H-pyrimidin-6-one (CID 136970837) is 5-bromo-4-[(4-ethylphenyl)methyl-methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[(4-ethylphenyl)methyl-methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[(4-ethylphenyl)methyl-methylamino]-1H-pyrimidin-6-one is CCc1ccc(CN(C)c2nc[nH]c(=O)c2Br)cc1.
What is the InChIKey of 5-bromo-4-[(4-ethylphenyl)methyl-methylamino]-1H-pyrimidin-6-one?
The InChIKey is IMHTVDAAXKLNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O/c1-3-10-4-6-11(7-5-10)8-18(2)13-12(15)14(19)17-9-16-13/h4-7,9H,3,8H2,1-2H3,(H,16,17,19).
What are the key properties of 5-bromo-4-[(4-ethylphenyl)methyl-methylamino]-1H-pyrimidin-6-one?
5-bromo-4-[(4-ethylphenyl)methyl-methylamino]-1H-pyrimidin-6-one has a molecular weight of 322.21 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(4-ethylphenyl)methyl-methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136970837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).