6-methyl-5-[3-(2,4,5-trichlorophenoxy)propoxy]pyrimidine-2,4-diamine

C14H15Cl3N4O2 — CID 66563689

IUPAC6-methyl-5-[3-(2,4,5-trichlorophenoxy)propoxy]pyrimidine-2,4-diamine
SMILESCc1nc(N)nc(N)c1OCCCOc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C14H15Cl3N4O2/c1-7-12(13(18)21-14(19)20-7)23-4-2-3-22-11-6-9(16)8(15)5-10(11)17/h5-6H,2-4H2,1H3,(H4,18,19,20,21)
InChIKeyKNUBCZHIBGZRJT-UHFFFAOYSA-N
MW377.66 g/mol
LogP3.76
Rot. Bonds6

About 6-methyl-5-[3-(2,4,5-trichlorophenoxy)propoxy]pyrimidine-2,4-diamine

6-methyl-5-[3-(2,4,5-trichlorophenoxy)propoxy]pyrimidine-2,4-diamine (PubChem CID 66563689) has the molecular formula C14H15Cl3N4O2 and a molecular weight of 377.66 g/mol. Its IUPAC name is 6-methyl-5-[3-(2,4,5-trichlorophenoxy)propoxy]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-methyl-5-[3-(2,4,5-trichlorophenoxy)propoxy]pyrimidine-2,4-diamine
PubChem CID66563689
Molecular FormulaC14H15Cl3N4O2
Molecular Weight377.66 g/mol
Exact Mass376.03
IUPAC Name6-methyl-5-[3-(2,4,5-trichlorophenoxy)propoxy]pyrimidine-2,4-diamine
SMILESCc1nc(N)nc(N)c1OCCCOc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C14H15Cl3N4O2/c1-7-12(13(18)21-14(19)20-7)23-4-2-3-22-11-6-9(16)8(15)5-10(11)17/h5-6H,2-4H2,1H3,(H4,18,19,20,21)
InChIKeyKNUBCZHIBGZRJT-UHFFFAOYSA-N
XLogP3.76
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.66
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-[3-(2,4,5-trichlorophenoxy)propoxy]pyrimidine-2,4-diamine?
The IUPAC name of 6-methyl-5-[3-(2,4,5-trichlorophenoxy)propoxy]pyrimidine-2,4-diamine (CID 66563689) is 6-methyl-5-[3-(2,4,5-trichlorophenoxy)propoxy]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-methyl-5-[3-(2,4,5-trichlorophenoxy)propoxy]pyrimidine-2,4-diamine?
The canonical SMILES for 6-methyl-5-[3-(2,4,5-trichlorophenoxy)propoxy]pyrimidine-2,4-diamine is Cc1nc(N)nc(N)c1OCCCOc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 6-methyl-5-[3-(2,4,5-trichlorophenoxy)propoxy]pyrimidine-2,4-diamine?
The InChIKey is KNUBCZHIBGZRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl3N4O2/c1-7-12(13(18)21-14(19)20-7)23-4-2-3-22-11-6-9(16)8(15)5-10(11)17/h5-6H,2-4H2,1H3,(H4,18,19,20,21).
What are the key properties of 6-methyl-5-[3-(2,4,5-trichlorophenoxy)propoxy]pyrimidine-2,4-diamine?
6-methyl-5-[3-(2,4,5-trichlorophenoxy)propoxy]pyrimidine-2,4-diamine has a molecular weight of 377.66 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-[3-(2,4,5-trichlorophenoxy)propoxy]pyrimidine-2,4-diamine is sourced from PubChem (CID 66563689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).