5-[3-(3-chlorophenoxy)propyl]-6-methylpyrimidine-2,4-diamine

C14H17ClN4O — CID 44532044

IUPAC5-[3-(3-chlorophenoxy)propyl]-6-methylpyrimidine-2,4-diamine
SMILESCc1nc(N)nc(N)c1CCCOc1cccc(Cl)c1
InChIInChI=1S/C14H17ClN4O/c1-9-12(13(16)19-14(17)18-9)6-3-7-20-11-5-2-4-10(15)8-11/h2,4-5,8H,3,6-7H2,1H3,(H4,16,17,18,19)
InChIKeyLRRJHPMMHMEJDW-UHFFFAOYSA-N
MW292.77 g/mol
LogP2.61
Rot. Bonds5

About 5-[3-(3-chlorophenoxy)propyl]-6-methylpyrimidine-2,4-diamine

5-[3-(3-chlorophenoxy)propyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 44532044) has the molecular formula C14H17ClN4O and a molecular weight of 292.77 g/mol. Its IUPAC name is 5-[3-(3-chlorophenoxy)propyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[3-(3-chlorophenoxy)propyl]-6-methylpyrimidine-2,4-diamine
PubChem CID44532044
Molecular FormulaC14H17ClN4O
Molecular Weight292.77 g/mol
Exact Mass292.11
IUPAC Name5-[3-(3-chlorophenoxy)propyl]-6-methylpyrimidine-2,4-diamine
SMILESCc1nc(N)nc(N)c1CCCOc1cccc(Cl)c1
InChIInChI=1S/C14H17ClN4O/c1-9-12(13(16)19-14(17)18-9)6-3-7-20-11-5-2-4-10(15)8-11/h2,4-5,8H,3,6-7H2,1H3,(H4,16,17,18,19)
InChIKeyLRRJHPMMHMEJDW-UHFFFAOYSA-N
XLogP2.61
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-chlorophenoxy)propyl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 5-[3-(3-chlorophenoxy)propyl]-6-methylpyrimidine-2,4-diamine (CID 44532044) is 5-[3-(3-chlorophenoxy)propyl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-[3-(3-chlorophenoxy)propyl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 5-[3-(3-chlorophenoxy)propyl]-6-methylpyrimidine-2,4-diamine is Cc1nc(N)nc(N)c1CCCOc1cccc(Cl)c1.
What is the InChIKey of 5-[3-(3-chlorophenoxy)propyl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is LRRJHPMMHMEJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O/c1-9-12(13(16)19-14(17)18-9)6-3-7-20-11-5-2-4-10(15)8-11/h2,4-5,8H,3,6-7H2,1H3,(H4,16,17,18,19).
What are the key properties of 5-[3-(3-chlorophenoxy)propyl]-6-methylpyrimidine-2,4-diamine?
5-[3-(3-chlorophenoxy)propyl]-6-methylpyrimidine-2,4-diamine has a molecular weight of 292.77 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-chlorophenoxy)propyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 44532044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).