5-chloro-N-propyl-4-(2,4,5-trichlorophenoxy)pyrimidin-2-amine

C13H11Cl4N3O — CID 80866668

IUPAC5-chloro-N-propyl-4-(2,4,5-trichlorophenoxy)pyrimidin-2-amine
SMILESCCCNc1ncc(Cl)c(Oc2cc(Cl)c(Cl)cc2Cl)n1
InChIInChI=1S/C13H11Cl4N3O/c1-2-3-18-13-19-6-10(17)12(20-13)21-11-5-8(15)7(14)4-9(11)16/h4-6H,2-3H2,1H3,(H,18,19,20)
InChIKeyRXLVTTLRXYAZPX-UHFFFAOYSA-N
MW367.06 g/mol
LogP5.70
Rot. Bonds5

About 5-chloro-N-propyl-4-(2,4,5-trichlorophenoxy)pyrimidin-2-amine

5-chloro-N-propyl-4-(2,4,5-trichlorophenoxy)pyrimidin-2-amine (PubChem CID 80866668) has the molecular formula C13H11Cl4N3O and a molecular weight of 367.06 g/mol. Its IUPAC name is 5-chloro-N-propyl-4-(2,4,5-trichlorophenoxy)pyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-N-propyl-4-(2,4,5-trichlorophenoxy)pyrimidin-2-amine
PubChem CID80866668
Molecular FormulaC13H11Cl4N3O
Molecular Weight367.06 g/mol
Exact Mass364.97
IUPAC Name5-chloro-N-propyl-4-(2,4,5-trichlorophenoxy)pyrimidin-2-amine
SMILESCCCNc1ncc(Cl)c(Oc2cc(Cl)c(Cl)cc2Cl)n1
InChIInChI=1S/C13H11Cl4N3O/c1-2-3-18-13-19-6-10(17)12(20-13)21-11-5-8(15)7(14)4-9(11)16/h4-6H,2-3H2,1H3,(H,18,19,20)
InChIKeyRXLVTTLRXYAZPX-UHFFFAOYSA-N
XLogP5.70
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.06
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-4-(2-methylphenoxy)-N-propylpyrimidin-2-amine
CID 80869484
4-(2-bromo-4-methylphenoxy)-5-chloro-N-propylpyrimidin-2-amine
CID 80860694
5-chloro-4-(4-methylphenoxy)-N-propylpyrimidin-2-amine
CID 80863154
5-chloro-4-(4-ethoxyphenoxy)-N-propylpyrimidin-2-amine
CID 80865166
5-chloro-4-(4-iodophenoxy)-N-propylpyrimidin-2-amine
CID 80881106
5-chloro-4-(3-iodophenoxy)-N-propylpyrimidin-2-amine
CID 80881200
4-(2-chloro-4-methylphenoxy)-5-methyl-N-propylpyrimidin-2-amine
CID 80880647
5-chloro-4-[2-[(E)-prop-1-enyl]phenoxy]-N-propylpyrimidin-2-amine
CID 80846532
[3-[5-chloro-2-(propylamino)pyrimidin-4-yl]oxyphenyl]methanol
CID 80873058
5-chloro-4-pentan-2-yloxy-N-propylpyrimidin-2-amine
CID 102989311
5-chloro-4-(2,4-dichlorophenoxy)-N-ethylpyrimidin-2-amine
CID 80869450
5-chloro-N-propyl-4-(1,3,5-trimethylpyrazol-4-yl)oxypyrimidin-2-amine
CID 80877691

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-propyl-4-(2,4,5-trichlorophenoxy)pyrimidin-2-amine?
The IUPAC name of 5-chloro-N-propyl-4-(2,4,5-trichlorophenoxy)pyrimidin-2-amine (CID 80866668) is 5-chloro-N-propyl-4-(2,4,5-trichlorophenoxy)pyrimidin-2-amine.
What is the SMILES notation for 5-chloro-N-propyl-4-(2,4,5-trichlorophenoxy)pyrimidin-2-amine?
The canonical SMILES for 5-chloro-N-propyl-4-(2,4,5-trichlorophenoxy)pyrimidin-2-amine is CCCNc1ncc(Cl)c(Oc2cc(Cl)c(Cl)cc2Cl)n1.
What is the InChIKey of 5-chloro-N-propyl-4-(2,4,5-trichlorophenoxy)pyrimidin-2-amine?
The InChIKey is RXLVTTLRXYAZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl4N3O/c1-2-3-18-13-19-6-10(17)12(20-13)21-11-5-8(15)7(14)4-9(11)16/h4-6H,2-3H2,1H3,(H,18,19,20).
What are the key properties of 5-chloro-N-propyl-4-(2,4,5-trichlorophenoxy)pyrimidin-2-amine?
5-chloro-N-propyl-4-(2,4,5-trichlorophenoxy)pyrimidin-2-amine has a molecular weight of 367.06 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-propyl-4-(2,4,5-trichlorophenoxy)pyrimidin-2-amine is sourced from PubChem (CID 80866668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).