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

C19H28N4O2 — CID 11175353

IUPAC5-[(3-heptoxy-4-methoxyphenyl)methyl]pyrimidine-2,4-diamine
SMILESCCCCCCCOc1cc(Cc2cnc(N)nc2N)ccc1OC
InChIInChI=1S/C19H28N4O2/c1-3-4-5-6-7-10-25-17-12-14(8-9-16(17)24-2)11-15-13-22-19(21)23-18(15)20/h8-9,12-13H,3-7,10-11H2,1-2H3,(H4,20,21,22,23)
InChIKeyXVRRLCDIHFGWQI-UHFFFAOYSA-N
MW344.46 g/mol
LogP3.59
Rot. Bonds10

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

5-[(3-heptoxy-4-methoxyphenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 11175353) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 5-[(3-heptoxy-4-methoxyphenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[(3-heptoxy-4-methoxyphenyl)methyl]pyrimidine-2,4-diamine
PubChem CID11175353
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name5-[(3-heptoxy-4-methoxyphenyl)methyl]pyrimidine-2,4-diamine
SMILESCCCCCCCOc1cc(Cc2cnc(N)nc2N)ccc1OC
InChIInChI=1S/C19H28N4O2/c1-3-4-5-6-7-10-25-17-12-14(8-9-16(17)24-2)11-15-13-22-19(21)23-18(15)20/h8-9,12-13H,3-7,10-11H2,1-2H3,(H4,20,21,22,23)
InChIKeyXVRRLCDIHFGWQI-UHFFFAOYSA-N
XLogP3.59
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.59
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-[(3-heptoxy-4-methoxyphenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[(3-heptoxy-4-methoxyphenyl)methyl]pyrimidine-2,4-diamine (CID 11175353) is 5-[(3-heptoxy-4-methoxyphenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[(3-heptoxy-4-methoxyphenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[(3-heptoxy-4-methoxyphenyl)methyl]pyrimidine-2,4-diamine is CCCCCCCOc1cc(Cc2cnc(N)nc2N)ccc1OC.
What is the InChIKey of 5-[(3-heptoxy-4-methoxyphenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is XVRRLCDIHFGWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2/c1-3-4-5-6-7-10-25-17-12-14(8-9-16(17)24-2)11-15-13-22-19(21)23-18(15)20/h8-9,12-13H,3-7,10-11H2,1-2H3,(H4,20,21,22,23).
What are the key properties of 5-[(3-heptoxy-4-methoxyphenyl)methyl]pyrimidine-2,4-diamine?
5-[(3-heptoxy-4-methoxyphenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 344.46 g/mol, XLogP of 3.59, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-heptoxy-4-methoxyphenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 11175353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).