5-[3-(2,3-dichlorophenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride

C14H17Cl3N4O2 — CID 44522598

IUPAC5-[3-(2,3-dichlorophenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride
SMILESCc1nc(N)nc(N)c1OCCCOc1cccc(Cl)c1Cl.Cl
InChIInChI=1S/C14H16Cl2N4O2.ClH/c1-8-12(13(17)20-14(18)19-8)22-7-3-6-21-10-5-2-4-9(15)11(10)16;/h2,4-5H,3,6-7H2,1H3,(H4,17,18,19,20);1H
InChIKeyJPHLUZHNOLMRME-UHFFFAOYSA-N
MW379.68 g/mol
LogP3.53
Rot. Bonds6

About 5-[3-(2,3-dichlorophenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride

5-[3-(2,3-dichlorophenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride (PubChem CID 44522598) has the molecular formula C14H17Cl3N4O2 and a molecular weight of 379.68 g/mol. Its IUPAC name is 5-[3-(2,3-dichlorophenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride.

Molecular Properties

Compound Name5-[3-(2,3-dichlorophenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride
PubChem CID44522598
Molecular FormulaC14H17Cl3N4O2
Molecular Weight379.68 g/mol
Exact Mass378.04
IUPAC Name5-[3-(2,3-dichlorophenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride
SMILESCc1nc(N)nc(N)c1OCCCOc1cccc(Cl)c1Cl.Cl
InChIInChI=1S/C14H16Cl2N4O2.ClH/c1-8-12(13(17)20-14(18)19-8)22-7-3-6-21-10-5-2-4-9(15)11(10)16;/h2,4-5H,3,6-7H2,1H3,(H4,17,18,19,20);1H
InChIKeyJPHLUZHNOLMRME-UHFFFAOYSA-N
XLogP3.53
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.68
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2,3-dichlorophenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride?
The IUPAC name of 5-[3-(2,3-dichlorophenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride (CID 44522598) is 5-[3-(2,3-dichlorophenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride.
What is the SMILES notation for 5-[3-(2,3-dichlorophenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride?
The canonical SMILES for 5-[3-(2,3-dichlorophenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride is Cc1nc(N)nc(N)c1OCCCOc1cccc(Cl)c1Cl.Cl.
What is the InChIKey of 5-[3-(2,3-dichlorophenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride?
The InChIKey is JPHLUZHNOLMRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N4O2.ClH/c1-8-12(13(17)20-14(18)19-8)22-7-3-6-21-10-5-2-4-9(15)11(10)16;/h2,4-5H,3,6-7H2,1H3,(H4,17,18,19,20);1H.
What are the key properties of 5-[3-(2,3-dichlorophenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride?
5-[3-(2,3-dichlorophenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride has a molecular weight of 379.68 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,3-dichlorophenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride is sourced from PubChem (CID 44522598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).