2-N,4-N-bis(3-phenylpropyl)pyrimidine-2,4-diamine

C22H26N4 — CID 54578490

IUPAC2-N,4-N-bis(3-phenylpropyl)pyrimidine-2,4-diamine
SMILESc1ccc(CCCNc2ccnc(NCCCc3ccccc3)n2)cc1
InChIInChI=1S/C22H26N4/c1-3-9-19(10-4-1)13-7-16-23-21-15-18-25-22(26-21)24-17-8-14-20-11-5-2-6-12-20/h1-6,9-12,15,18H,7-8,13-14,16-17H2,(H2,23,24,25,26)
InChIKeyWBIBDMDAXVIULM-UHFFFAOYSA-N
MW346.48 g/mol
LogP4.57
Rot. Bonds10

About 2-N,4-N-bis(3-phenylpropyl)pyrimidine-2,4-diamine

2-N,4-N-bis(3-phenylpropyl)pyrimidine-2,4-diamine (PubChem CID 54578490) has the molecular formula C22H26N4 and a molecular weight of 346.48 g/mol. Its IUPAC name is 2-N,4-N-bis(3-phenylpropyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N,4-N-bis(3-phenylpropyl)pyrimidine-2,4-diamine
PubChem CID54578490
Molecular FormulaC22H26N4
Molecular Weight346.48 g/mol
Exact Mass346.22
IUPAC Name2-N,4-N-bis(3-phenylpropyl)pyrimidine-2,4-diamine
SMILESc1ccc(CCCNc2ccnc(NCCCc3ccccc3)n2)cc1
InChIInChI=1S/C22H26N4/c1-3-9-19(10-4-1)13-7-16-23-21-15-18-25-22(26-21)24-17-8-14-20-11-5-2-6-12-20/h1-6,9-12,15,18H,7-8,13-14,16-17H2,(H2,23,24,25,26)
InChIKeyWBIBDMDAXVIULM-UHFFFAOYSA-N
XLogP4.57
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-N,4-N-bis(3-phenylpropyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N,4-N-bis(3-phenylpropyl)pyrimidine-2,4-diamine (CID 54578490) is 2-N,4-N-bis(3-phenylpropyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N,4-N-bis(3-phenylpropyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N,4-N-bis(3-phenylpropyl)pyrimidine-2,4-diamine is c1ccc(CCCNc2ccnc(NCCCc3ccccc3)n2)cc1.
What is the InChIKey of 2-N,4-N-bis(3-phenylpropyl)pyrimidine-2,4-diamine?
The InChIKey is WBIBDMDAXVIULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4/c1-3-9-19(10-4-1)13-7-16-23-21-15-18-25-22(26-21)24-17-8-14-20-11-5-2-6-12-20/h1-6,9-12,15,18H,7-8,13-14,16-17H2,(H2,23,24,25,26).
What are the key properties of 2-N,4-N-bis(3-phenylpropyl)pyrimidine-2,4-diamine?
2-N,4-N-bis(3-phenylpropyl)pyrimidine-2,4-diamine has a molecular weight of 346.48 g/mol, XLogP of 4.57, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis(3-phenylpropyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 54578490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).