2-(1-aminoethyl)-5-(2-methylphenyl)-1H-pyrimidine-4,6-dione

C13H15N3O2 — CID 79502737

IUPAC2-(1-aminoethyl)-5-(2-methylphenyl)-1H-pyrimidine-4,6-dione
SMILESCc1ccccc1C1C(=O)N=C(C(C)N)NC1=O
InChIInChI=1S/C13H15N3O2/c1-7-5-3-4-6-9(7)10-12(17)15-11(8(2)14)16-13(10)18/h3-6,8,10H,14H2,1-2H3,(H,15,16,17,18)
InChIKeyMLEPKCHREXPXRA-UHFFFAOYSA-N
MW245.28 g/mol
LogP0.48
Rot. Bonds2

About 2-(1-aminoethyl)-5-(2-methylphenyl)-1H-pyrimidine-4,6-dione

2-(1-aminoethyl)-5-(2-methylphenyl)-1H-pyrimidine-4,6-dione (PubChem CID 79502737) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-(1-aminoethyl)-5-(2-methylphenyl)-1H-pyrimidine-4,6-dione.

Molecular Properties

Compound Name2-(1-aminoethyl)-5-(2-methylphenyl)-1H-pyrimidine-4,6-dione
PubChem CID79502737
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name2-(1-aminoethyl)-5-(2-methylphenyl)-1H-pyrimidine-4,6-dione
SMILESCc1ccccc1C1C(=O)N=C(C(C)N)NC1=O
InChIInChI=1S/C13H15N3O2/c1-7-5-3-4-6-9(7)10-12(17)15-11(8(2)14)16-13(10)18/h3-6,8,10H,14H2,1-2H3,(H,15,16,17,18)
InChIKeyMLEPKCHREXPXRA-UHFFFAOYSA-N
XLogP0.48
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 50.48
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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Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethyl)-5-(2-methylphenyl)-1H-pyrimidine-4,6-dione?
The IUPAC name of 2-(1-aminoethyl)-5-(2-methylphenyl)-1H-pyrimidine-4,6-dione (CID 79502737) is 2-(1-aminoethyl)-5-(2-methylphenyl)-1H-pyrimidine-4,6-dione.
What is the SMILES notation for 2-(1-aminoethyl)-5-(2-methylphenyl)-1H-pyrimidine-4,6-dione?
The canonical SMILES for 2-(1-aminoethyl)-5-(2-methylphenyl)-1H-pyrimidine-4,6-dione is Cc1ccccc1C1C(=O)N=C(C(C)N)NC1=O.
What is the InChIKey of 2-(1-aminoethyl)-5-(2-methylphenyl)-1H-pyrimidine-4,6-dione?
The InChIKey is MLEPKCHREXPXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-7-5-3-4-6-9(7)10-12(17)15-11(8(2)14)16-13(10)18/h3-6,8,10H,14H2,1-2H3,(H,15,16,17,18).
What are the key properties of 2-(1-aminoethyl)-5-(2-methylphenyl)-1H-pyrimidine-4,6-dione?
2-(1-aminoethyl)-5-(2-methylphenyl)-1H-pyrimidine-4,6-dione has a molecular weight of 245.28 g/mol, XLogP of 0.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoethyl)-5-(2-methylphenyl)-1H-pyrimidine-4,6-dione is sourced from PubChem (CID 79502737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).