5-bromo-4-[(4-propan-2-ylphenyl)methylamino]-1H-pyrimidin-6-one

C14H16BrN3O — CID 136975161

IUPAC5-bromo-4-[(4-propan-2-ylphenyl)methylamino]-1H-pyrimidin-6-one
SMILESCC(C)c1ccc(CNc2nc[nH]c(=O)c2Br)cc1
InChIInChI=1S/C14H16BrN3O/c1-9(2)11-5-3-10(4-6-11)7-16-13-12(15)14(19)18-8-17-13/h3-6,8-9H,7H2,1-2H3,(H2,16,17,18,19)
InChIKeyNHEINYXEAUGAGB-UHFFFAOYSA-N
MW322.21 g/mol
LogP3.27
Rot. Bonds4

About 5-bromo-4-[(4-propan-2-ylphenyl)methylamino]-1H-pyrimidin-6-one

5-bromo-4-[(4-propan-2-ylphenyl)methylamino]-1H-pyrimidin-6-one (PubChem CID 136975161) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is 5-bromo-4-[(4-propan-2-ylphenyl)methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(4-propan-2-ylphenyl)methylamino]-1H-pyrimidin-6-one
PubChem CID136975161
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC Name5-bromo-4-[(4-propan-2-ylphenyl)methylamino]-1H-pyrimidin-6-one
SMILESCC(C)c1ccc(CNc2nc[nH]c(=O)c2Br)cc1
InChIInChI=1S/C14H16BrN3O/c1-9(2)11-5-3-10(4-6-11)7-16-13-12(15)14(19)18-8-17-13/h3-6,8-9H,7H2,1-2H3,(H2,16,17,18,19)
InChIKeyNHEINYXEAUGAGB-UHFFFAOYSA-N
XLogP3.27
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-aminopropylamino)-5-bromo-1H-pyrimidin-6-one
CID 136978155
4-[(3-amino-4-methoxyphenyl)methylamino]-5-bromo-1H-pyrimidin-6-one
CID 136979406
4-[(3-aminophenyl)methylamino]-5-bromo-1H-pyrimidin-6-one
CID 136979440
4-[(4-aminophenyl)methylamino]-5-chloro-1H-pyrimidin-6-one
CID 136979125
N-[(4-propan-2-ylphenyl)methyl]-7H-purin-6-amine
CID 61397737
5-bromo-4-[(5-methylfuran-2-yl)methylamino]-1H-pyrimidin-6-one
CID 136975409
5-bromo-4-(propan-2-ylamino)-1H-pyrimidin-6-one
CID 136955885
5-bromo-4-(2-cyclopropylpropylamino)-1H-pyrimidin-6-one
CID 136957174
5-amino-4-[(4-methylphenyl)methylamino]-1H-pyrimidin-6-one
CID 135575672
5-bromo-4-(4-propan-2-ylphenyl)sulfanyl-1H-pyrimidin-6-one
CID 114790983
5-bromo-4-[(4-methylthiophen-3-yl)methylamino]-1H-pyrimidin-6-one
CID 136976397
5-bromo-4-(pentylamino)-1H-pyrimidin-6-one
CID 136955956

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(4-propan-2-ylphenyl)methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[(4-propan-2-ylphenyl)methylamino]-1H-pyrimidin-6-one (CID 136975161) is 5-bromo-4-[(4-propan-2-ylphenyl)methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[(4-propan-2-ylphenyl)methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[(4-propan-2-ylphenyl)methylamino]-1H-pyrimidin-6-one is CC(C)c1ccc(CNc2nc[nH]c(=O)c2Br)cc1.
What is the InChIKey of 5-bromo-4-[(4-propan-2-ylphenyl)methylamino]-1H-pyrimidin-6-one?
The InChIKey is NHEINYXEAUGAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O/c1-9(2)11-5-3-10(4-6-11)7-16-13-12(15)14(19)18-8-17-13/h3-6,8-9H,7H2,1-2H3,(H2,16,17,18,19).
What are the key properties of 5-bromo-4-[(4-propan-2-ylphenyl)methylamino]-1H-pyrimidin-6-one?
5-bromo-4-[(4-propan-2-ylphenyl)methylamino]-1H-pyrimidin-6-one has a molecular weight of 322.21 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(4-propan-2-ylphenyl)methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136975161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).