4-[(2-aminophenyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one

C14H18N4O — CID 136979430

IUPAC4-[(2-aminophenyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(NCc2ccccc2N)cc(=O)[nH]1
InChIInChI=1S/C14H18N4O/c1-9(2)14-17-12(7-13(19)18-14)16-8-10-5-3-4-6-11(10)15/h3-7,9H,8,15H2,1-2H3,(H2,16,17,18,19)
InChIKeyXQACVTFHGMMDGG-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.09
Rot. Bonds4

About 4-[(2-aminophenyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one

4-[(2-aminophenyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 136979430) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is 4-[(2-aminophenyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2-aminophenyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID136979430
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name4-[(2-aminophenyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(NCc2ccccc2N)cc(=O)[nH]1
InChIInChI=1S/C14H18N4O/c1-9(2)14-17-12(7-13(19)18-14)16-8-10-5-3-4-6-11(10)15/h3-7,9H,8,15H2,1-2H3,(H2,16,17,18,19)
InChIKeyXQACVTFHGMMDGG-UHFFFAOYSA-N
XLogP2.09
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(3-amino-2-methylphenyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136713562
4-[(3-ethylthiophen-2-yl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136976394
2-propan-2-yl-4-(pyrimidin-4-ylmethylamino)-1H-pyrimidin-6-one
CID 136750493
4-(2-methylsulfonylethylamino)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136974229
2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]acetamide
CID 136973538
4-(2,2-difluoroethylamino)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136976580
4-(2,3-dimethylbutylamino)-2-propan-2-yl-1H-pyrimidin-6-one
CID 137016485
2-propan-2-yl-4-(1,3-thiazol-5-ylmethylamino)-1H-pyrimidin-6-one
CID 136977422
4-[(1-amino-2-phenylpropan-2-yl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136803043
4-(3-phenoxypropylamino)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136975368
4-[(4-nitrophenyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136974146
4-(2-methoxypropylamino)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136820290

Frequently Asked Questions

What is the IUPAC name of 4-[(2-aminophenyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2-aminophenyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one (CID 136979430) is 4-[(2-aminophenyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2-aminophenyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2-aminophenyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1nc(NCc2ccccc2N)cc(=O)[nH]1.
What is the InChIKey of 4-[(2-aminophenyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is XQACVTFHGMMDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c1-9(2)14-17-12(7-13(19)18-14)16-8-10-5-3-4-6-11(10)15/h3-7,9H,8,15H2,1-2H3,(H2,16,17,18,19).
What are the key properties of 4-[(2-aminophenyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one?
4-[(2-aminophenyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 258.32 g/mol, XLogP of 2.09, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-aminophenyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136979430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).