5-[[3-methoxy-4-(3-phenylpropoxy)phenyl]methoxy]pyrimidine-2,4-diamine

C21H24N4O3 — CID 5271331

IUPAC5-[[3-methoxy-4-(3-phenylpropoxy)phenyl]methoxy]pyrimidine-2,4-diamine
SMILESCOc1cc(COc2cnc(N)nc2N)ccc1OCCCc1ccccc1
InChIInChI=1S/C21H24N4O3/c1-26-18-12-16(14-28-19-13-24-21(23)25-20(19)22)9-10-17(18)27-11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,12-13H,5,8,11,14H2,1H3,(H4,22,23,24,25)
InChIKeyBCSQOKKPMXNMHQ-UHFFFAOYSA-N
MW380.45 g/mol
LogP3.24
Rot. Bonds9

About 5-[[3-methoxy-4-(3-phenylpropoxy)phenyl]methoxy]pyrimidine-2,4-diamine

5-[[3-methoxy-4-(3-phenylpropoxy)phenyl]methoxy]pyrimidine-2,4-diamine (PubChem CID 5271331) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 5-[[3-methoxy-4-(3-phenylpropoxy)phenyl]methoxy]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[3-methoxy-4-(3-phenylpropoxy)phenyl]methoxy]pyrimidine-2,4-diamine
PubChem CID5271331
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name5-[[3-methoxy-4-(3-phenylpropoxy)phenyl]methoxy]pyrimidine-2,4-diamine
SMILESCOc1cc(COc2cnc(N)nc2N)ccc1OCCCc1ccccc1
InChIInChI=1S/C21H24N4O3/c1-26-18-12-16(14-28-19-13-24-21(23)25-20(19)22)9-10-17(18)27-11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,12-13H,5,8,11,14H2,1H3,(H4,22,23,24,25)
InChIKeyBCSQOKKPMXNMHQ-UHFFFAOYSA-N
XLogP3.24
TPSA105.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-methoxy-4-(3-phenylpropoxy)phenyl]methoxy]pyrimidine-2,4-diamine?
The IUPAC name of 5-[[3-methoxy-4-(3-phenylpropoxy)phenyl]methoxy]pyrimidine-2,4-diamine (CID 5271331) is 5-[[3-methoxy-4-(3-phenylpropoxy)phenyl]methoxy]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[3-methoxy-4-(3-phenylpropoxy)phenyl]methoxy]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[3-methoxy-4-(3-phenylpropoxy)phenyl]methoxy]pyrimidine-2,4-diamine is COc1cc(COc2cnc(N)nc2N)ccc1OCCCc1ccccc1.
What is the InChIKey of 5-[[3-methoxy-4-(3-phenylpropoxy)phenyl]methoxy]pyrimidine-2,4-diamine?
The InChIKey is BCSQOKKPMXNMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-26-18-12-16(14-28-19-13-24-21(23)25-20(19)22)9-10-17(18)27-11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,12-13H,5,8,11,14H2,1H3,(H4,22,23,24,25).
What are the key properties of 5-[[3-methoxy-4-(3-phenylpropoxy)phenyl]methoxy]pyrimidine-2,4-diamine?
5-[[3-methoxy-4-(3-phenylpropoxy)phenyl]methoxy]pyrimidine-2,4-diamine has a molecular weight of 380.45 g/mol, XLogP of 3.24, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-methoxy-4-(3-phenylpropoxy)phenyl]methoxy]pyrimidine-2,4-diamine is sourced from PubChem (CID 5271331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).