6-amino-1,3-dimethyl-5-[2-(2,4,5-trichlorophenoxy)acetyl]pyrimidine-2,4-dione

C14H12Cl3N3O4 — CID 2571125

IUPAC6-amino-1,3-dimethyl-5-[2-(2,4,5-trichlorophenoxy)acetyl]pyrimidine-2,4-dione
SMILESCn1c(N)c(C(=O)COc2cc(Cl)c(Cl)cc2Cl)c(=O)n(C)c1=O
InChIInChI=1S/C14H12Cl3N3O4/c1-19-12(18)11(13(22)20(2)14(19)23)9(21)5-24-10-4-7(16)6(15)3-8(10)17/h3-4H,5,18H2,1-2H3
InChIKeyPMVGHFFUVJSTBI-UHFFFAOYSA-N
MW392.63 g/mol
LogP1.89
Rot. Bonds4

About 6-amino-1,3-dimethyl-5-[2-(2,4,5-trichlorophenoxy)acetyl]pyrimidine-2,4-dione

6-amino-1,3-dimethyl-5-[2-(2,4,5-trichlorophenoxy)acetyl]pyrimidine-2,4-dione (PubChem CID 2571125) has the molecular formula C14H12Cl3N3O4 and a molecular weight of 392.63 g/mol. Its IUPAC name is 6-amino-1,3-dimethyl-5-[2-(2,4,5-trichlorophenoxy)acetyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1,3-dimethyl-5-[2-(2,4,5-trichlorophenoxy)acetyl]pyrimidine-2,4-dione
PubChem CID2571125
Molecular FormulaC14H12Cl3N3O4
Molecular Weight392.63 g/mol
Exact Mass390.99
IUPAC Name6-amino-1,3-dimethyl-5-[2-(2,4,5-trichlorophenoxy)acetyl]pyrimidine-2,4-dione
SMILESCn1c(N)c(C(=O)COc2cc(Cl)c(Cl)cc2Cl)c(=O)n(C)c1=O
InChIInChI=1S/C14H12Cl3N3O4/c1-19-12(18)11(13(22)20(2)14(19)23)9(21)5-24-10-4-7(16)6(15)3-8(10)17/h3-4H,5,18H2,1-2H3
InChIKeyPMVGHFFUVJSTBI-UHFFFAOYSA-N
XLogP1.89
TPSA96.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.63
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1,3-dimethyl-5-[2-(2,4,5-trichlorophenoxy)acetyl]pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1,3-dimethyl-5-[2-(2,4,5-trichlorophenoxy)acetyl]pyrimidine-2,4-dione (CID 2571125) is 6-amino-1,3-dimethyl-5-[2-(2,4,5-trichlorophenoxy)acetyl]pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1,3-dimethyl-5-[2-(2,4,5-trichlorophenoxy)acetyl]pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1,3-dimethyl-5-[2-(2,4,5-trichlorophenoxy)acetyl]pyrimidine-2,4-dione is Cn1c(N)c(C(=O)COc2cc(Cl)c(Cl)cc2Cl)c(=O)n(C)c1=O.
What is the InChIKey of 6-amino-1,3-dimethyl-5-[2-(2,4,5-trichlorophenoxy)acetyl]pyrimidine-2,4-dione?
The InChIKey is PMVGHFFUVJSTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl3N3O4/c1-19-12(18)11(13(22)20(2)14(19)23)9(21)5-24-10-4-7(16)6(15)3-8(10)17/h3-4H,5,18H2,1-2H3.
What are the key properties of 6-amino-1,3-dimethyl-5-[2-(2,4,5-trichlorophenoxy)acetyl]pyrimidine-2,4-dione?
6-amino-1,3-dimethyl-5-[2-(2,4,5-trichlorophenoxy)acetyl]pyrimidine-2,4-dione has a molecular weight of 392.63 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1,3-dimethyl-5-[2-(2,4,5-trichlorophenoxy)acetyl]pyrimidine-2,4-dione is sourced from PubChem (CID 2571125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).