5-chloro-2-methoxy-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine

C13H11ClF3N3O — CID 80746872

IUPAC5-chloro-2-methoxy-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
SMILESCOc1ncc(Cl)c(NCc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C13H11ClF3N3O/c1-21-12-19-7-10(14)11(20-12)18-6-8-4-2-3-5-9(8)13(15,16)17/h2-5,7H,6H2,1H3,(H,18,19,20)
InChIKeyUYQCXANPESMXIN-UHFFFAOYSA-N
MW317.70 g/mol
LogP3.77
Rot. Bonds4

About 5-chloro-2-methoxy-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine

5-chloro-2-methoxy-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine (PubChem CID 80746872) has the molecular formula C13H11ClF3N3O and a molecular weight of 317.70 g/mol. Its IUPAC name is 5-chloro-2-methoxy-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-2-methoxy-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
PubChem CID80746872
Molecular FormulaC13H11ClF3N3O
Molecular Weight317.70 g/mol
Exact Mass317.05
IUPAC Name5-chloro-2-methoxy-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
SMILESCOc1ncc(Cl)c(NCc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C13H11ClF3N3O/c1-21-12-19-7-10(14)11(20-12)18-6-8-4-2-3-5-9(8)13(15,16)17/h2-5,7H,6H2,1H3,(H,18,19,20)
InChIKeyUYQCXANPESMXIN-UHFFFAOYSA-N
XLogP3.77
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.70
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine?
The IUPAC name of 5-chloro-2-methoxy-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine (CID 80746872) is 5-chloro-2-methoxy-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine.
What is the SMILES notation for 5-chloro-2-methoxy-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine?
The canonical SMILES for 5-chloro-2-methoxy-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine is COc1ncc(Cl)c(NCc2ccccc2C(F)(F)F)n1.
What is the InChIKey of 5-chloro-2-methoxy-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine?
The InChIKey is UYQCXANPESMXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3N3O/c1-21-12-19-7-10(14)11(20-12)18-6-8-4-2-3-5-9(8)13(15,16)17/h2-5,7H,6H2,1H3,(H,18,19,20).
What are the key properties of 5-chloro-2-methoxy-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine?
5-chloro-2-methoxy-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine has a molecular weight of 317.70 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 80746872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).