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

C15H20N4O — CID 10826074

IUPAC5-[(3-butoxyphenyl)methyl]pyrimidine-2,4-diamine
SMILESCCCCOc1cccc(Cc2cnc(N)nc2N)c1
InChIInChI=1S/C15H20N4O/c1-2-3-7-20-13-6-4-5-11(9-13)8-12-10-18-15(17)19-14(12)16/h4-6,9-10H,2-3,7-8H2,1H3,(H4,16,17,18,19)
InChIKeyWHVMKGLHPRGZHK-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.41
Rot. Bonds6

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

5-[(3-butoxyphenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 10826074) has the molecular formula C15H20N4O and a molecular weight of 272.35 g/mol. Its IUPAC name is 5-[(3-butoxyphenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[(3-butoxyphenyl)methyl]pyrimidine-2,4-diamine
PubChem CID10826074
Molecular FormulaC15H20N4O
Molecular Weight272.35 g/mol
Exact Mass272.16
IUPAC Name5-[(3-butoxyphenyl)methyl]pyrimidine-2,4-diamine
SMILESCCCCOc1cccc(Cc2cnc(N)nc2N)c1
InChIInChI=1S/C15H20N4O/c1-2-3-7-20-13-6-4-5-11(9-13)8-12-10-18-15(17)19-14(12)16/h4-6,9-10H,2-3,7-8H2,1H3,(H4,16,17,18,19)
InChIKeyWHVMKGLHPRGZHK-UHFFFAOYSA-N
XLogP2.41
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.41
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-butoxyphenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[(3-butoxyphenyl)methyl]pyrimidine-2,4-diamine (CID 10826074) is 5-[(3-butoxyphenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[(3-butoxyphenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[(3-butoxyphenyl)methyl]pyrimidine-2,4-diamine is CCCCOc1cccc(Cc2cnc(N)nc2N)c1.
What is the InChIKey of 5-[(3-butoxyphenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is WHVMKGLHPRGZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O/c1-2-3-7-20-13-6-4-5-11(9-13)8-12-10-18-15(17)19-14(12)16/h4-6,9-10H,2-3,7-8H2,1H3,(H4,16,17,18,19).
What are the key properties of 5-[(3-butoxyphenyl)methyl]pyrimidine-2,4-diamine?
5-[(3-butoxyphenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 272.35 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-butoxyphenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 10826074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).