N,5-diethyl-6-(2,4,5-trichlorophenoxy)pyrimidin-4-amine

C14H14Cl3N3O — CID 80865608

IUPACN,5-diethyl-6-(2,4,5-trichlorophenoxy)pyrimidin-4-amine
SMILESCCNc1ncnc(Oc2cc(Cl)c(Cl)cc2Cl)c1CC
InChIInChI=1S/C14H14Cl3N3O/c1-3-8-13(18-4-2)19-7-20-14(8)21-12-6-10(16)9(15)5-11(12)17/h5-7H,3-4H2,1-2H3,(H,18,19,20)
InChIKeyKYHKPTNSPRDTFN-UHFFFAOYSA-N
MW346.65 g/mol
LogP5.22
Rot. Bonds5

About N,5-diethyl-6-(2,4,5-trichlorophenoxy)pyrimidin-4-amine

N,5-diethyl-6-(2,4,5-trichlorophenoxy)pyrimidin-4-amine (PubChem CID 80865608) has the molecular formula C14H14Cl3N3O and a molecular weight of 346.65 g/mol. Its IUPAC name is N,5-diethyl-6-(2,4,5-trichlorophenoxy)pyrimidin-4-amine.

Molecular Properties

Compound NameN,5-diethyl-6-(2,4,5-trichlorophenoxy)pyrimidin-4-amine
PubChem CID80865608
Molecular FormulaC14H14Cl3N3O
Molecular Weight346.65 g/mol
Exact Mass345.02
IUPAC NameN,5-diethyl-6-(2,4,5-trichlorophenoxy)pyrimidin-4-amine
SMILESCCNc1ncnc(Oc2cc(Cl)c(Cl)cc2Cl)c1CC
InChIInChI=1S/C14H14Cl3N3O/c1-3-8-13(18-4-2)19-7-20-14(8)21-12-6-10(16)9(15)5-11(12)17/h5-7H,3-4H2,1-2H3,(H,18,19,20)
InChIKeyKYHKPTNSPRDTFN-UHFFFAOYSA-N
XLogP5.22
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.65
LogP ≤ 55.22
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

6-(2,4-dichlorophenoxy)-N,5-diethylpyrimidin-4-amine
CID 80869748
6-(3,5-dichlorophenoxy)-N,5-diethylpyrimidin-4-amine
CID 80875890
6-(5-chloro-2-methylphenoxy)-N,5-diethylpyrimidin-4-amine
CID 80877370
6-(4-chloro-2-methylphenoxy)-N,5-diethylpyrimidin-4-amine
CID 80869041
6-(4-bromo-2,5-dichlorophenoxy)-5-ethyl-N-methylpyrimidin-4-amine
CID 107662592
6-(2-chloro-4-fluorophenoxy)-N-ethyl-5-propylpyrimidin-4-amine
CID 80864915
N,5-diethyl-6-[(1-methyl-1,2,4-triazol-3-yl)oxy]pyrimidin-4-amine
CID 106598749
6-(3,4-dichlorophenoxy)-5-ethyl-N-propylpyrimidin-4-amine
CID 80875220
6-(4-bromo-2-chlorophenoxy)-5-ethyl-N-methylpyrimidin-4-amine
CID 80882073
N,5-diethyl-6-heptoxypyrimidin-4-amine
CID 80862239
N,5-diethyl-6-(4-methylsulfanylphenoxy)pyrimidin-4-amine
CID 80878962
N,5-diethyl-6-(4-propylphenoxy)pyrimidin-4-amine
CID 80879453

Frequently Asked Questions

What is the IUPAC name of N,5-diethyl-6-(2,4,5-trichlorophenoxy)pyrimidin-4-amine?
The IUPAC name of N,5-diethyl-6-(2,4,5-trichlorophenoxy)pyrimidin-4-amine (CID 80865608) is N,5-diethyl-6-(2,4,5-trichlorophenoxy)pyrimidin-4-amine.
What is the SMILES notation for N,5-diethyl-6-(2,4,5-trichlorophenoxy)pyrimidin-4-amine?
The canonical SMILES for N,5-diethyl-6-(2,4,5-trichlorophenoxy)pyrimidin-4-amine is CCNc1ncnc(Oc2cc(Cl)c(Cl)cc2Cl)c1CC.
What is the InChIKey of N,5-diethyl-6-(2,4,5-trichlorophenoxy)pyrimidin-4-amine?
The InChIKey is KYHKPTNSPRDTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl3N3O/c1-3-8-13(18-4-2)19-7-20-14(8)21-12-6-10(16)9(15)5-11(12)17/h5-7H,3-4H2,1-2H3,(H,18,19,20).
What are the key properties of N,5-diethyl-6-(2,4,5-trichlorophenoxy)pyrimidin-4-amine?
N,5-diethyl-6-(2,4,5-trichlorophenoxy)pyrimidin-4-amine has a molecular weight of 346.65 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,5-diethyl-6-(2,4,5-trichlorophenoxy)pyrimidin-4-amine is sourced from PubChem (CID 80865608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).