2-(2-bromo-4-methylphenyl)-4-[(2-methylpropylamino)methyl]-1H-pyrimidin-6-one

C16H20BrN3O — CID 136888685

IUPAC2-(2-bromo-4-methylphenyl)-4-[(2-methylpropylamino)methyl]-1H-pyrimidin-6-one
SMILESCc1ccc(-c2nc(CNCC(C)C)cc(=O)[nH]2)c(Br)c1
InChIInChI=1S/C16H20BrN3O/c1-10(2)8-18-9-12-7-15(21)20-16(19-12)13-5-4-11(3)6-14(13)17/h4-7,10,18H,8-9H2,1-3H3,(H,19,20,21)
InChIKeyPJCZEYCHAYUYCO-UHFFFAOYSA-N
MW350.26 g/mol
LogP3.25
Rot. Bonds5

About 2-(2-bromo-4-methylphenyl)-4-[(2-methylpropylamino)methyl]-1H-pyrimidin-6-one

2-(2-bromo-4-methylphenyl)-4-[(2-methylpropylamino)methyl]-1H-pyrimidin-6-one (PubChem CID 136888685) has the molecular formula C16H20BrN3O and a molecular weight of 350.26 g/mol. Its IUPAC name is 2-(2-bromo-4-methylphenyl)-4-[(2-methylpropylamino)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(2-bromo-4-methylphenyl)-4-[(2-methylpropylamino)methyl]-1H-pyrimidin-6-one
PubChem CID136888685
Molecular FormulaC16H20BrN3O
Molecular Weight350.26 g/mol
Exact Mass349.08
IUPAC Name2-(2-bromo-4-methylphenyl)-4-[(2-methylpropylamino)methyl]-1H-pyrimidin-6-one
SMILESCc1ccc(-c2nc(CNCC(C)C)cc(=O)[nH]2)c(Br)c1
InChIInChI=1S/C16H20BrN3O/c1-10(2)8-18-9-12-7-15(21)20-16(19-12)13-5-4-11(3)6-14(13)17/h4-7,10,18H,8-9H2,1-3H3,(H,19,20,21)
InChIKeyPJCZEYCHAYUYCO-UHFFFAOYSA-N
XLogP3.25
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methylphenyl)-4-[(2-methylpropylamino)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-(2-bromo-4-methylphenyl)-4-[(2-methylpropylamino)methyl]-1H-pyrimidin-6-one (CID 136888685) is 2-(2-bromo-4-methylphenyl)-4-[(2-methylpropylamino)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(2-bromo-4-methylphenyl)-4-[(2-methylpropylamino)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-(2-bromo-4-methylphenyl)-4-[(2-methylpropylamino)methyl]-1H-pyrimidin-6-one is Cc1ccc(-c2nc(CNCC(C)C)cc(=O)[nH]2)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-methylphenyl)-4-[(2-methylpropylamino)methyl]-1H-pyrimidin-6-one?
The InChIKey is PJCZEYCHAYUYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O/c1-10(2)8-18-9-12-7-15(21)20-16(19-12)13-5-4-11(3)6-14(13)17/h4-7,10,18H,8-9H2,1-3H3,(H,19,20,21).
What are the key properties of 2-(2-bromo-4-methylphenyl)-4-[(2-methylpropylamino)methyl]-1H-pyrimidin-6-one?
2-(2-bromo-4-methylphenyl)-4-[(2-methylpropylamino)methyl]-1H-pyrimidin-6-one has a molecular weight of 350.26 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methylphenyl)-4-[(2-methylpropylamino)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136888685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).