(4-chlorophenyl)methyl 2-amino-4-(trifluoromethyl)pyrimidine-5-carboxylate

C13H9ClF3N3O2 — CID 2808683

IUPAC(4-chlorophenyl)methyl 2-amino-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESNc1ncc(C(=O)OCc2ccc(Cl)cc2)c(C(F)(F)F)n1
InChIInChI=1S/C13H9ClF3N3O2/c14-8-3-1-7(2-4-8)6-22-11(21)9-5-19-12(18)20-10(9)13(15,16)17/h1-5H,6H2,(H2,18,19,20)
InChIKeyIILHYEMNPOJDLC-UHFFFAOYSA-N
MW331.68 g/mol
LogP3.09
Rot. Bonds3

About (4-chlorophenyl)methyl 2-amino-4-(trifluoromethyl)pyrimidine-5-carboxylate

(4-chlorophenyl)methyl 2-amino-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 2808683) has the molecular formula C13H9ClF3N3O2 and a molecular weight of 331.68 g/mol. Its IUPAC name is (4-chlorophenyl)methyl 2-amino-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl 2-amino-4-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID2808683
Molecular FormulaC13H9ClF3N3O2
Molecular Weight331.68 g/mol
Exact Mass331.03
IUPAC Name(4-chlorophenyl)methyl 2-amino-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESNc1ncc(C(=O)OCc2ccc(Cl)cc2)c(C(F)(F)F)n1
InChIInChI=1S/C13H9ClF3N3O2/c14-8-3-1-7(2-4-8)6-22-11(21)9-5-19-12(18)20-10(9)13(15,16)17/h1-5H,6H2,(H2,18,19,20)
InChIKeyIILHYEMNPOJDLC-UHFFFAOYSA-N
XLogP3.09
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.68
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl 2-amino-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of (4-chlorophenyl)methyl 2-amino-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 2808683) is (4-chlorophenyl)methyl 2-amino-4-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for (4-chlorophenyl)methyl 2-amino-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for (4-chlorophenyl)methyl 2-amino-4-(trifluoromethyl)pyrimidine-5-carboxylate is Nc1ncc(C(=O)OCc2ccc(Cl)cc2)c(C(F)(F)F)n1.
What is the InChIKey of (4-chlorophenyl)methyl 2-amino-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is IILHYEMNPOJDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3N3O2/c14-8-3-1-7(2-4-8)6-22-11(21)9-5-19-12(18)20-10(9)13(15,16)17/h1-5H,6H2,(H2,18,19,20).
What are the key properties of (4-chlorophenyl)methyl 2-amino-4-(trifluoromethyl)pyrimidine-5-carboxylate?
(4-chlorophenyl)methyl 2-amino-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 331.68 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl 2-amino-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 2808683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).