4-amino-2-(2-bromo-4-methylphenyl)-5-propan-2-yl-1H-pyrimidin-6-one

C14H16BrN3O — CID 136827863

IUPAC4-amino-2-(2-bromo-4-methylphenyl)-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCc1ccc(-c2nc(N)c(C(C)C)c(=O)[nH]2)c(Br)c1
InChIInChI=1S/C14H16BrN3O/c1-7(2)11-12(16)17-13(18-14(11)19)9-5-4-8(3)6-10(9)15/h4-7H,1-3H3,(H3,16,17,18,19)
InChIKeyDIMNZIBTJLIYGD-UHFFFAOYSA-N
MW322.21 g/mol
LogP3.21
Rot. Bonds2

About 4-amino-2-(2-bromo-4-methylphenyl)-5-propan-2-yl-1H-pyrimidin-6-one

4-amino-2-(2-bromo-4-methylphenyl)-5-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 136827863) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is 4-amino-2-(2-bromo-4-methylphenyl)-5-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-(2-bromo-4-methylphenyl)-5-propan-2-yl-1H-pyrimidin-6-one
PubChem CID136827863
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC Name4-amino-2-(2-bromo-4-methylphenyl)-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCc1ccc(-c2nc(N)c(C(C)C)c(=O)[nH]2)c(Br)c1
InChIInChI=1S/C14H16BrN3O/c1-7(2)11-12(16)17-13(18-14(11)19)9-5-4-8(3)6-10(9)15/h4-7H,1-3H3,(H3,16,17,18,19)
InChIKeyDIMNZIBTJLIYGD-UHFFFAOYSA-N
XLogP3.21
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-2-(2-bromo-4-fluorophenyl)-5-methyl-1H-pyrimidin-6-one
CID 137004922
2-(2-bromo-4-fluorophenyl)-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one
CID 107281016
2-(2,5-dimethylphenyl)-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one
CID 63613309
2-(2-methoxy-4-methylphenyl)-4-methyl-5-propan-2-yl-1H-pyrimidin-6-one
CID 136696949
2-amino-6-(2-bromo-4-methylphenyl)-1H-1,3,5-triazine-4-thione
CID 83240894
2-(2-bromo-4-methylphenyl)-4-[(2-methylpropylamino)methyl]-1H-pyrimidin-6-one
CID 136888685
2-(4-chloro-2-methylphenyl)-4-methyl-5-propan-2-yl-1H-pyrimidin-6-one
CID 136877714
2-(2,4-dimethylphenyl)-6-methyl-5-propan-2-ylpyrimidin-4-amine
CID 62913279
2-(2-bromo-4-methylphenyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 114015543
4-hydroxy-2-(3-methylphenyl)-5-propan-2-yl-1H-pyrimidin-6-one
CID 55217017
4-amino-2-anilino-5-propan-2-yl-1H-pyrimidin-6-one
CID 136951883
5-bromo-2-(2-bromo-4-methylphenyl)-1H-pyrimidine-6-thione
CID 107916164

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2-bromo-4-methylphenyl)-5-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-(2-bromo-4-methylphenyl)-5-propan-2-yl-1H-pyrimidin-6-one (CID 136827863) is 4-amino-2-(2-bromo-4-methylphenyl)-5-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-(2-bromo-4-methylphenyl)-5-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-(2-bromo-4-methylphenyl)-5-propan-2-yl-1H-pyrimidin-6-one is Cc1ccc(-c2nc(N)c(C(C)C)c(=O)[nH]2)c(Br)c1.
What is the InChIKey of 4-amino-2-(2-bromo-4-methylphenyl)-5-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is DIMNZIBTJLIYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O/c1-7(2)11-12(16)17-13(18-14(11)19)9-5-4-8(3)6-10(9)15/h4-7H,1-3H3,(H3,16,17,18,19).
What are the key properties of 4-amino-2-(2-bromo-4-methylphenyl)-5-propan-2-yl-1H-pyrimidin-6-one?
4-amino-2-(2-bromo-4-methylphenyl)-5-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 322.21 g/mol, XLogP of 3.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2-bromo-4-methylphenyl)-5-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136827863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).