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

C20H22N4O2 — CID 11256615

IUPAC5-[[4-(3-phenoxypropoxy)phenyl]methyl]pyrimidine-2,4-diamine
SMILESNc1ncc(Cc2ccc(OCCCOc3ccccc3)cc2)c(N)n1
InChIInChI=1S/C20H22N4O2/c21-19-16(14-23-20(22)24-19)13-15-7-9-18(10-8-15)26-12-4-11-25-17-5-2-1-3-6-17/h1-3,5-10,14H,4,11-13H2,(H4,21,22,23,24)
InChIKeyCGTOIDPIJHADNI-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.08
Rot. Bonds8

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

5-[[4-(3-phenoxypropoxy)phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 11256615) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 5-[[4-(3-phenoxypropoxy)phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[4-(3-phenoxypropoxy)phenyl]methyl]pyrimidine-2,4-diamine
PubChem CID11256615
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name5-[[4-(3-phenoxypropoxy)phenyl]methyl]pyrimidine-2,4-diamine
SMILESNc1ncc(Cc2ccc(OCCCOc3ccccc3)cc2)c(N)n1
InChIInChI=1S/C20H22N4O2/c21-19-16(14-23-20(22)24-19)13-15-7-9-18(10-8-15)26-12-4-11-25-17-5-2-1-3-6-17/h1-3,5-10,14H,4,11-13H2,(H4,21,22,23,24)
InChIKeyCGTOIDPIJHADNI-UHFFFAOYSA-N
XLogP3.08
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.08
H-Bond Donors ≤ 52
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 5-[[4-(3-phenoxypropoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[[4-(3-phenoxypropoxy)phenyl]methyl]pyrimidine-2,4-diamine (CID 11256615) is 5-[[4-(3-phenoxypropoxy)phenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[4-(3-phenoxypropoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[4-(3-phenoxypropoxy)phenyl]methyl]pyrimidine-2,4-diamine is Nc1ncc(Cc2ccc(OCCCOc3ccccc3)cc2)c(N)n1.
What is the InChIKey of 5-[[4-(3-phenoxypropoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is CGTOIDPIJHADNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c21-19-16(14-23-20(22)24-19)13-15-7-9-18(10-8-15)26-12-4-11-25-17-5-2-1-3-6-17/h1-3,5-10,14H,4,11-13H2,(H4,21,22,23,24).
What are the key properties of 5-[[4-(3-phenoxypropoxy)phenyl]methyl]pyrimidine-2,4-diamine?
5-[[4-(3-phenoxypropoxy)phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 350.42 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3-phenoxypropoxy)phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 11256615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).