5-[[3,4-dimethoxy-5-(3-phenoxypropoxy)phenyl]methyl]pyrimidine-2,4-diamine

C22H26N4O4 — CID 44531595

IUPAC5-[[3,4-dimethoxy-5-(3-phenoxypropoxy)phenyl]methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(OCCCOc2ccccc2)c1OC
InChIInChI=1S/C22H26N4O4/c1-27-18-12-15(11-16-14-25-22(24)26-21(16)23)13-19(20(18)28-2)30-10-6-9-29-17-7-4-3-5-8-17/h3-5,7-8,12-14H,6,9-11H2,1-2H3,(H4,23,24,25,26)
InChIKeyWMMISPGVGGCCBO-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.10
Rot. Bonds10

About 5-[[3,4-dimethoxy-5-(3-phenoxypropoxy)phenyl]methyl]pyrimidine-2,4-diamine

5-[[3,4-dimethoxy-5-(3-phenoxypropoxy)phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 44531595) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 5-[[3,4-dimethoxy-5-(3-phenoxypropoxy)phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[3,4-dimethoxy-5-(3-phenoxypropoxy)phenyl]methyl]pyrimidine-2,4-diamine
PubChem CID44531595
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name5-[[3,4-dimethoxy-5-(3-phenoxypropoxy)phenyl]methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(OCCCOc2ccccc2)c1OC
InChIInChI=1S/C22H26N4O4/c1-27-18-12-15(11-16-14-25-22(24)26-21(16)23)13-19(20(18)28-2)30-10-6-9-29-17-7-4-3-5-8-17/h3-5,7-8,12-14H,6,9-11H2,1-2H3,(H4,23,24,25,26)
InChIKeyWMMISPGVGGCCBO-UHFFFAOYSA-N
XLogP3.10
TPSA114.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[[3,4-dimethoxy-5-(3-phenoxypropoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[[3,4-dimethoxy-5-(3-phenoxypropoxy)phenyl]methyl]pyrimidine-2,4-diamine (CID 44531595) is 5-[[3,4-dimethoxy-5-(3-phenoxypropoxy)phenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[3,4-dimethoxy-5-(3-phenoxypropoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[3,4-dimethoxy-5-(3-phenoxypropoxy)phenyl]methyl]pyrimidine-2,4-diamine is COc1cc(Cc2cnc(N)nc2N)cc(OCCCOc2ccccc2)c1OC.
What is the InChIKey of 5-[[3,4-dimethoxy-5-(3-phenoxypropoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is WMMISPGVGGCCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-27-18-12-15(11-16-14-25-22(24)26-21(16)23)13-19(20(18)28-2)30-10-6-9-29-17-7-4-3-5-8-17/h3-5,7-8,12-14H,6,9-11H2,1-2H3,(H4,23,24,25,26).
What are the key properties of 5-[[3,4-dimethoxy-5-(3-phenoxypropoxy)phenyl]methyl]pyrimidine-2,4-diamine?
5-[[3,4-dimethoxy-5-(3-phenoxypropoxy)phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 410.47 g/mol, XLogP of 3.10, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3,4-dimethoxy-5-(3-phenoxypropoxy)phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 44531595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).