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

C19H28N4O — CID 10019413

IUPAC5-[(3-octoxyphenyl)methyl]pyrimidine-2,4-diamine
SMILESCCCCCCCCOc1cccc(Cc2cnc(N)nc2N)c1
InChIInChI=1S/C19H28N4O/c1-2-3-4-5-6-7-11-24-17-10-8-9-15(13-17)12-16-14-22-19(21)23-18(16)20/h8-10,13-14H,2-7,11-12H2,1H3,(H4,20,21,22,23)
InChIKeyRNZGHILIUCETNY-UHFFFAOYSA-N
MW328.46 g/mol
LogP3.97
Rot. Bonds10

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

5-[(3-octoxyphenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 10019413) has the molecular formula C19H28N4O and a molecular weight of 328.46 g/mol. Its IUPAC name is 5-[(3-octoxyphenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[(3-octoxyphenyl)methyl]pyrimidine-2,4-diamine
PubChem CID10019413
Molecular FormulaC19H28N4O
Molecular Weight328.46 g/mol
Exact Mass328.23
IUPAC Name5-[(3-octoxyphenyl)methyl]pyrimidine-2,4-diamine
SMILESCCCCCCCCOc1cccc(Cc2cnc(N)nc2N)c1
InChIInChI=1S/C19H28N4O/c1-2-3-4-5-6-7-11-24-17-10-8-9-15(13-17)12-16-14-22-19(21)23-18(16)20/h8-10,13-14H,2-7,11-12H2,1H3,(H4,20,21,22,23)
InChIKeyRNZGHILIUCETNY-UHFFFAOYSA-N
XLogP3.97
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-octoxyphenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[(3-octoxyphenyl)methyl]pyrimidine-2,4-diamine (CID 10019413) is 5-[(3-octoxyphenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[(3-octoxyphenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[(3-octoxyphenyl)methyl]pyrimidine-2,4-diamine is CCCCCCCCOc1cccc(Cc2cnc(N)nc2N)c1.
What is the InChIKey of 5-[(3-octoxyphenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is RNZGHILIUCETNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O/c1-2-3-4-5-6-7-11-24-17-10-8-9-15(13-17)12-16-14-22-19(21)23-18(16)20/h8-10,13-14H,2-7,11-12H2,1H3,(H4,20,21,22,23).
What are the key properties of 5-[(3-octoxyphenyl)methyl]pyrimidine-2,4-diamine?
5-[(3-octoxyphenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 328.46 g/mol, XLogP of 3.97, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-octoxyphenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 10019413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).