5-amino-3-[(2,3-dichlorophenyl)methyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione

C12H8Cl2F3N3O2 — CID 67641815

IUPAC5-amino-3-[(2,3-dichlorophenyl)methyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESNc1c(C(F)(F)F)[nH]c(=O)n(Cc2cccc(Cl)c2Cl)c1=O
InChIInChI=1S/C12H8Cl2F3N3O2/c13-6-3-1-2-5(7(6)14)4-20-10(21)8(18)9(12(15,16)17)19-11(20)22/h1-3H,4,18H2,(H,19,22)
InChIKeyOHADWPOQEQLNPS-UHFFFAOYSA-N
MW354.12 g/mol
LogP2.49
Rot. Bonds2

About 5-amino-3-[(2,3-dichlorophenyl)methyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione

5-amino-3-[(2,3-dichlorophenyl)methyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (PubChem CID 67641815) has the molecular formula C12H8Cl2F3N3O2 and a molecular weight of 354.12 g/mol. Its IUPAC name is 5-amino-3-[(2,3-dichlorophenyl)methyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-amino-3-[(2,3-dichlorophenyl)methyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
PubChem CID67641815
Molecular FormulaC12H8Cl2F3N3O2
Molecular Weight354.12 g/mol
Exact Mass352.99
IUPAC Name5-amino-3-[(2,3-dichlorophenyl)methyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESNc1c(C(F)(F)F)[nH]c(=O)n(Cc2cccc(Cl)c2Cl)c1=O
InChIInChI=1S/C12H8Cl2F3N3O2/c13-6-3-1-2-5(7(6)14)4-20-10(21)8(18)9(12(15,16)17)19-11(20)22/h1-3H,4,18H2,(H,19,22)
InChIKeyOHADWPOQEQLNPS-UHFFFAOYSA-N
XLogP2.49
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.12
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(2,3-dichlorophenyl)methyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-amino-3-[(2,3-dichlorophenyl)methyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (CID 67641815) is 5-amino-3-[(2,3-dichlorophenyl)methyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-amino-3-[(2,3-dichlorophenyl)methyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-amino-3-[(2,3-dichlorophenyl)methyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is Nc1c(C(F)(F)F)[nH]c(=O)n(Cc2cccc(Cl)c2Cl)c1=O.
What is the InChIKey of 5-amino-3-[(2,3-dichlorophenyl)methyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is OHADWPOQEQLNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2F3N3O2/c13-6-3-1-2-5(7(6)14)4-20-10(21)8(18)9(12(15,16)17)19-11(20)22/h1-3H,4,18H2,(H,19,22).
What are the key properties of 5-amino-3-[(2,3-dichlorophenyl)methyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
5-amino-3-[(2,3-dichlorophenyl)methyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 354.12 g/mol, XLogP of 2.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(2,3-dichlorophenyl)methyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 67641815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).