1-amino-3-[4-chloro-3-[(E)-methoxyiminomethyl]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione

C13H10ClF3N4O3 — CID 15279943

IUPAC1-amino-3-[4-chloro-3-[(E)-methoxyiminomethyl]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCO/N=C/c1cc(-n2c(=O)cc(C(F)(F)F)n(N)c2=O)ccc1Cl
InChIInChI=1S/C13H10ClF3N4O3/c1-24-19-6-7-4-8(2-3-9(7)14)20-11(22)5-10(13(15,16)17)21(18)12(20)23/h2-6H,18H2,1H3/b19-6+
InChIKeyYBLBXLDRRHPESO-KPSZGOFPSA-N
MW362.70 g/mol
LogP1.37
Rot. Bonds3

About 1-amino-3-[4-chloro-3-[(E)-methoxyiminomethyl]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione

1-amino-3-[4-chloro-3-[(E)-methoxyiminomethyl]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 15279943) has the molecular formula C13H10ClF3N4O3 and a molecular weight of 362.70 g/mol. Its IUPAC name is 1-amino-3-[4-chloro-3-[(E)-methoxyiminomethyl]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-amino-3-[4-chloro-3-[(E)-methoxyiminomethyl]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID15279943
Molecular FormulaC13H10ClF3N4O3
Molecular Weight362.70 g/mol
Exact Mass362.04
IUPAC Name1-amino-3-[4-chloro-3-[(E)-methoxyiminomethyl]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCO/N=C/c1cc(-n2c(=O)cc(C(F)(F)F)n(N)c2=O)ccc1Cl
InChIInChI=1S/C13H10ClF3N4O3/c1-24-19-6-7-4-8(2-3-9(7)14)20-11(22)5-10(13(15,16)17)21(18)12(20)23/h2-6H,18H2,1H3/b19-6+
InChIKeyYBLBXLDRRHPESO-KPSZGOFPSA-N
XLogP1.37
TPSA91.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.70
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[4-chloro-3-[(E)-methoxyiminomethyl]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-amino-3-[4-chloro-3-[(E)-methoxyiminomethyl]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 15279943) is 1-amino-3-[4-chloro-3-[(E)-methoxyiminomethyl]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-amino-3-[4-chloro-3-[(E)-methoxyiminomethyl]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-amino-3-[4-chloro-3-[(E)-methoxyiminomethyl]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione is CO/N=C/c1cc(-n2c(=O)cc(C(F)(F)F)n(N)c2=O)ccc1Cl.
What is the InChIKey of 1-amino-3-[4-chloro-3-[(E)-methoxyiminomethyl]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is YBLBXLDRRHPESO-KPSZGOFPSA-N. The full InChI is InChI=1S/C13H10ClF3N4O3/c1-24-19-6-7-4-8(2-3-9(7)14)20-11(22)5-10(13(15,16)17)21(18)12(20)23/h2-6H,18H2,1H3/b19-6+.
What are the key properties of 1-amino-3-[4-chloro-3-[(E)-methoxyiminomethyl]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
1-amino-3-[4-chloro-3-[(E)-methoxyiminomethyl]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 362.70 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[4-chloro-3-[(E)-methoxyiminomethyl]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 15279943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).