5-[[3,5-dimethoxy-4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-2,4-diamine

C21H31N5O3 — CID 12752270

IUPAC5-[[3,5-dimethoxy-4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCN1CCCCC1
InChIInChI=1S/C21H31N5O3/c1-27-17-12-15(11-16-14-24-21(23)25-20(16)22)13-18(28-2)19(17)29-10-6-9-26-7-4-3-5-8-26/h12-14H,3-11H2,1-2H3,(H4,22,23,24,25)
InChIKeyROOWHSFOTDLUHP-UHFFFAOYSA-N
MW401.51 g/mol
LogP2.50
Rot. Bonds9

About 5-[[3,5-dimethoxy-4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-2,4-diamine

5-[[3,5-dimethoxy-4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 12752270) has the molecular formula C21H31N5O3 and a molecular weight of 401.51 g/mol. Its IUPAC name is 5-[[3,5-dimethoxy-4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[3,5-dimethoxy-4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-2,4-diamine
PubChem CID12752270
Molecular FormulaC21H31N5O3
Molecular Weight401.51 g/mol
Exact Mass401.24
IUPAC Name5-[[3,5-dimethoxy-4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCN1CCCCC1
InChIInChI=1S/C21H31N5O3/c1-27-17-12-15(11-16-14-24-21(23)25-20(16)22)13-18(28-2)19(17)29-10-6-9-26-7-4-3-5-8-26/h12-14H,3-11H2,1-2H3,(H4,22,23,24,25)
InChIKeyROOWHSFOTDLUHP-UHFFFAOYSA-N
XLogP2.50
TPSA108.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.50
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-[[3,5-dimethoxy-4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[[3,5-dimethoxy-4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-2,4-diamine (CID 12752270) is 5-[[3,5-dimethoxy-4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[3,5-dimethoxy-4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[3,5-dimethoxy-4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-2,4-diamine is COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCN1CCCCC1.
What is the InChIKey of 5-[[3,5-dimethoxy-4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is ROOWHSFOTDLUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3/c1-27-17-12-15(11-16-14-24-21(23)25-20(16)22)13-18(28-2)19(17)29-10-6-9-26-7-4-3-5-8-26/h12-14H,3-11H2,1-2H3,(H4,22,23,24,25).
What are the key properties of 5-[[3,5-dimethoxy-4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-2,4-diamine?
5-[[3,5-dimethoxy-4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 401.51 g/mol, XLogP of 2.50, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3,5-dimethoxy-4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 12752270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).