4-N,4-N-diethyl-2-N-[4-(3-piperidin-1-ylpropoxy)phenyl]pyrimidine-2,4-diamine

C22H33N5O — CID 142745777

IUPAC4-N,4-N-diethyl-2-N-[4-(3-piperidin-1-ylpropoxy)phenyl]pyrimidine-2,4-diamine
SMILESCCN(CC)c1ccnc(Nc2ccc(OCCCN3CCCCC3)cc2)n1
InChIInChI=1S/C22H33N5O/c1-3-27(4-2)21-13-14-23-22(25-21)24-19-9-11-20(12-10-19)28-18-8-17-26-15-6-5-7-16-26/h9-14H,3-8,15-18H2,1-2H3,(H,23,24,25)
InChIKeyDINFUWRALCLRAD-UHFFFAOYSA-N
MW383.54 g/mol
LogP4.32
Rot. Bonds10

About 4-N,4-N-diethyl-2-N-[4-(3-piperidin-1-ylpropoxy)phenyl]pyrimidine-2,4-diamine

4-N,4-N-diethyl-2-N-[4-(3-piperidin-1-ylpropoxy)phenyl]pyrimidine-2,4-diamine (PubChem CID 142745777) has the molecular formula C22H33N5O and a molecular weight of 383.54 g/mol. Its IUPAC name is 4-N,4-N-diethyl-2-N-[4-(3-piperidin-1-ylpropoxy)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N,4-N-diethyl-2-N-[4-(3-piperidin-1-ylpropoxy)phenyl]pyrimidine-2,4-diamine
PubChem CID142745777
Molecular FormulaC22H33N5O
Molecular Weight383.54 g/mol
Exact Mass383.27
IUPAC Name4-N,4-N-diethyl-2-N-[4-(3-piperidin-1-ylpropoxy)phenyl]pyrimidine-2,4-diamine
SMILESCCN(CC)c1ccnc(Nc2ccc(OCCCN3CCCCC3)cc2)n1
InChIInChI=1S/C22H33N5O/c1-3-27(4-2)21-13-14-23-22(25-21)24-19-9-11-20(12-10-19)28-18-8-17-26-15-6-5-7-16-26/h9-14H,3-8,15-18H2,1-2H3,(H,23,24,25)
InChIKeyDINFUWRALCLRAD-UHFFFAOYSA-N
XLogP4.32
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 54.32
H-Bond Donors ≤ 51
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 4-N,4-N-diethyl-2-N-[4-(3-piperidin-1-ylpropoxy)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N,4-N-diethyl-2-N-[4-(3-piperidin-1-ylpropoxy)phenyl]pyrimidine-2,4-diamine (CID 142745777) is 4-N,4-N-diethyl-2-N-[4-(3-piperidin-1-ylpropoxy)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N,4-N-diethyl-2-N-[4-(3-piperidin-1-ylpropoxy)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N,4-N-diethyl-2-N-[4-(3-piperidin-1-ylpropoxy)phenyl]pyrimidine-2,4-diamine is CCN(CC)c1ccnc(Nc2ccc(OCCCN3CCCCC3)cc2)n1.
What is the InChIKey of 4-N,4-N-diethyl-2-N-[4-(3-piperidin-1-ylpropoxy)phenyl]pyrimidine-2,4-diamine?
The InChIKey is DINFUWRALCLRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O/c1-3-27(4-2)21-13-14-23-22(25-21)24-19-9-11-20(12-10-19)28-18-8-17-26-15-6-5-7-16-26/h9-14H,3-8,15-18H2,1-2H3,(H,23,24,25).
What are the key properties of 4-N,4-N-diethyl-2-N-[4-(3-piperidin-1-ylpropoxy)phenyl]pyrimidine-2,4-diamine?
4-N,4-N-diethyl-2-N-[4-(3-piperidin-1-ylpropoxy)phenyl]pyrimidine-2,4-diamine has a molecular weight of 383.54 g/mol, XLogP of 4.32, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-diethyl-2-N-[4-(3-piperidin-1-ylpropoxy)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 142745777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).