1-[(3-aminophenyl)methyl]pyrimidine-2,4-dione

C11H11N3O2 — CID 43120905

IUPAC1-[(3-aminophenyl)methyl]pyrimidine-2,4-dione
SMILESNc1cccc(Cn2ccc(=O)[nH]c2=O)c1
InChIInChI=1S/C11H11N3O2/c12-9-3-1-2-8(6-9)7-14-5-4-10(15)13-11(14)16/h1-6H,7,12H2,(H,13,15,16)
InChIKeySGONGECDSWGPCN-UHFFFAOYSA-N
MW217.23 g/mol
LogP0.17
Rot. Bonds2

About 1-[(3-aminophenyl)methyl]pyrimidine-2,4-dione

1-[(3-aminophenyl)methyl]pyrimidine-2,4-dione (PubChem CID 43120905) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 1-[(3-aminophenyl)methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3-aminophenyl)methyl]pyrimidine-2,4-dione
PubChem CID43120905
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name1-[(3-aminophenyl)methyl]pyrimidine-2,4-dione
SMILESNc1cccc(Cn2ccc(=O)[nH]c2=O)c1
InChIInChI=1S/C11H11N3O2/c12-9-3-1-2-8(6-9)7-14-5-4-10(15)13-11(14)16/h1-6H,7,12H2,(H,13,15,16)
InChIKeySGONGECDSWGPCN-UHFFFAOYSA-N
XLogP0.17
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-aminophenyl)methyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(3-aminophenyl)methyl]pyrimidine-2,4-dione (CID 43120905) is 1-[(3-aminophenyl)methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3-aminophenyl)methyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(3-aminophenyl)methyl]pyrimidine-2,4-dione is Nc1cccc(Cn2ccc(=O)[nH]c2=O)c1.
What is the InChIKey of 1-[(3-aminophenyl)methyl]pyrimidine-2,4-dione?
The InChIKey is SGONGECDSWGPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c12-9-3-1-2-8(6-9)7-14-5-4-10(15)13-11(14)16/h1-6H,7,12H2,(H,13,15,16).
What are the key properties of 1-[(3-aminophenyl)methyl]pyrimidine-2,4-dione?
1-[(3-aminophenyl)methyl]pyrimidine-2,4-dione has a molecular weight of 217.23 g/mol, XLogP of 0.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-aminophenyl)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 43120905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).