2-(4-bromo-3,5-dimethylphenyl)-4-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one

C16H20BrN3O — CID 136986915

IUPAC2-(4-bromo-3,5-dimethylphenyl)-4-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one
SMILESCc1cc(-c2nc(CNC(C)C)cc(=O)[nH]2)cc(C)c1Br
InChIInChI=1S/C16H20BrN3O/c1-9(2)18-8-13-7-14(21)20-16(19-13)12-5-10(3)15(17)11(4)6-12/h5-7,9,18H,8H2,1-4H3,(H,19,20,21)
InChIKeyZGLREMBPKKGEIJ-UHFFFAOYSA-N
MW350.26 g/mol
LogP3.31
Rot. Bonds4

About 2-(4-bromo-3,5-dimethylphenyl)-4-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one

2-(4-bromo-3,5-dimethylphenyl)-4-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one (PubChem CID 136986915) has the molecular formula C16H20BrN3O and a molecular weight of 350.26 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylphenyl)-4-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylphenyl)-4-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one
PubChem CID136986915
Molecular FormulaC16H20BrN3O
Molecular Weight350.26 g/mol
Exact Mass349.08
IUPAC Name2-(4-bromo-3,5-dimethylphenyl)-4-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one
SMILESCc1cc(-c2nc(CNC(C)C)cc(=O)[nH]2)cc(C)c1Br
InChIInChI=1S/C16H20BrN3O/c1-9(2)18-8-13-7-14(21)20-16(19-13)12-5-10(3)15(17)11(4)6-12/h5-7,9,18H,8H2,1-4H3,(H,19,20,21)
InChIKeyZGLREMBPKKGEIJ-UHFFFAOYSA-N
XLogP3.31
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylphenyl)-4-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-(4-bromo-3,5-dimethylphenyl)-4-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one (CID 136986915) is 2-(4-bromo-3,5-dimethylphenyl)-4-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylphenyl)-4-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-(4-bromo-3,5-dimethylphenyl)-4-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one is Cc1cc(-c2nc(CNC(C)C)cc(=O)[nH]2)cc(C)c1Br.
What is the InChIKey of 2-(4-bromo-3,5-dimethylphenyl)-4-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one?
The InChIKey is ZGLREMBPKKGEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O/c1-9(2)18-8-13-7-14(21)20-16(19-13)12-5-10(3)15(17)11(4)6-12/h5-7,9,18H,8H2,1-4H3,(H,19,20,21).
What are the key properties of 2-(4-bromo-3,5-dimethylphenyl)-4-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one?
2-(4-bromo-3,5-dimethylphenyl)-4-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one has a molecular weight of 350.26 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylphenyl)-4-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136986915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).