2-(1-amino-2,2-dimethylpropyl)-5-(3-methylphenyl)-1H-pyrimidine-4,6-dione

C16H21N3O2 — CID 79487086

IUPAC2-(1-amino-2,2-dimethylpropyl)-5-(3-methylphenyl)-1H-pyrimidine-4,6-dione
SMILESCc1cccc(C2C(=O)N=C(C(N)C(C)(C)C)NC2=O)c1
InChIInChI=1S/C16H21N3O2/c1-9-6-5-7-10(8-9)11-14(20)18-13(19-15(11)21)12(17)16(2,3)4/h5-8,11-12H,17H2,1-4H3,(H,18,19,20,21)
InChIKeyFVSALNBTGFQHEE-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.51
Rot. Bonds2

About 2-(1-amino-2,2-dimethylpropyl)-5-(3-methylphenyl)-1H-pyrimidine-4,6-dione

2-(1-amino-2,2-dimethylpropyl)-5-(3-methylphenyl)-1H-pyrimidine-4,6-dione (PubChem CID 79487086) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-(1-amino-2,2-dimethylpropyl)-5-(3-methylphenyl)-1H-pyrimidine-4,6-dione.

Molecular Properties

Compound Name2-(1-amino-2,2-dimethylpropyl)-5-(3-methylphenyl)-1H-pyrimidine-4,6-dione
PubChem CID79487086
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name2-(1-amino-2,2-dimethylpropyl)-5-(3-methylphenyl)-1H-pyrimidine-4,6-dione
SMILESCc1cccc(C2C(=O)N=C(C(N)C(C)(C)C)NC2=O)c1
InChIInChI=1S/C16H21N3O2/c1-9-6-5-7-10(8-9)11-14(20)18-13(19-15(11)21)12(17)16(2,3)4/h5-8,11-12H,17H2,1-4H3,(H,18,19,20,21)
InChIKeyFVSALNBTGFQHEE-UHFFFAOYSA-N
XLogP1.51
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(2-aminopropan-2-yl)-5-(3-fluorophenyl)-1H-pyrimidine-4,6-dione
CID 79501726
(1R)-2,2-dimethyl-1-(3-methylphenyl)propan-1-amine
CID 93312698
(1R)-2,2-dimethyl-1-(3-methylphenyl)propan-1-amine;hydrochloride
CID 171249716
5-(3-bromophenyl)-2-(chloromethyl)-1H-pyrimidine-4,6-dione
CID 80655727
2-(2-aminobutan-2-yl)-5-(4-methylphenyl)-1H-pyrimidine-4,6-dione
CID 79501586
2-(1-amino-2,2-dimethylpropyl)-4-hydroxy-5-(3-methylphenyl)-1H-pyrimidin-6-one
CID 79422302
4,4-diethyl-3-(3-methylphenyl)piperidine-2,6-dione
CID 79437017
4-methyl-3-(3-methylphenyl)-4-(2-methylpropyl)piperidine-2,6-dione
CID 79437320
5-amino-4-(3-methylphenyl)-3-propan-2-yl-4H-imidazol-2-one
CID 79967121
(3S)-3-(3-methylphenyl)piperazin-2-one
CID 55252949
3,3,6,6-tetramethyl-9-(3-methylphenyl)-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 102422546
4-amino-6-(3-methylphenyl)piperidin-2-one
CID 83819738

Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-2,2-dimethylpropyl)-5-(3-methylphenyl)-1H-pyrimidine-4,6-dione?
The IUPAC name of 2-(1-amino-2,2-dimethylpropyl)-5-(3-methylphenyl)-1H-pyrimidine-4,6-dione (CID 79487086) is 2-(1-amino-2,2-dimethylpropyl)-5-(3-methylphenyl)-1H-pyrimidine-4,6-dione.
What is the SMILES notation for 2-(1-amino-2,2-dimethylpropyl)-5-(3-methylphenyl)-1H-pyrimidine-4,6-dione?
The canonical SMILES for 2-(1-amino-2,2-dimethylpropyl)-5-(3-methylphenyl)-1H-pyrimidine-4,6-dione is Cc1cccc(C2C(=O)N=C(C(N)C(C)(C)C)NC2=O)c1.
What is the InChIKey of 2-(1-amino-2,2-dimethylpropyl)-5-(3-methylphenyl)-1H-pyrimidine-4,6-dione?
The InChIKey is FVSALNBTGFQHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-9-6-5-7-10(8-9)11-14(20)18-13(19-15(11)21)12(17)16(2,3)4/h5-8,11-12H,17H2,1-4H3,(H,18,19,20,21).
What are the key properties of 2-(1-amino-2,2-dimethylpropyl)-5-(3-methylphenyl)-1H-pyrimidine-4,6-dione?
2-(1-amino-2,2-dimethylpropyl)-5-(3-methylphenyl)-1H-pyrimidine-4,6-dione has a molecular weight of 287.36 g/mol, XLogP of 1.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-2,2-dimethylpropyl)-5-(3-methylphenyl)-1H-pyrimidine-4,6-dione is sourced from PubChem (CID 79487086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).