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

C21H32N4O — CID 13112761

IUPAC5-[(4-butoxy-3,5-dipropylphenyl)methyl]pyrimidine-2,4-diamine
SMILESCCCCOc1c(CCC)cc(Cc2cnc(N)nc2N)cc1CCC
InChIInChI=1S/C21H32N4O/c1-4-7-10-26-19-16(8-5-2)11-15(12-17(19)9-6-3)13-18-14-24-21(23)25-20(18)22/h11-12,14H,4-10,13H2,1-3H3,(H4,22,23,24,25)
InChIKeyOXRGQGLRPYROQW-UHFFFAOYSA-N
MW356.51 g/mol
LogP4.32
Rot. Bonds10

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

5-[(4-butoxy-3,5-dipropylphenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 13112761) has the molecular formula C21H32N4O and a molecular weight of 356.51 g/mol. Its IUPAC name is 5-[(4-butoxy-3,5-dipropylphenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[(4-butoxy-3,5-dipropylphenyl)methyl]pyrimidine-2,4-diamine
PubChem CID13112761
Molecular FormulaC21H32N4O
Molecular Weight356.51 g/mol
Exact Mass356.26
IUPAC Name5-[(4-butoxy-3,5-dipropylphenyl)methyl]pyrimidine-2,4-diamine
SMILESCCCCOc1c(CCC)cc(Cc2cnc(N)nc2N)cc1CCC
InChIInChI=1S/C21H32N4O/c1-4-7-10-26-19-16(8-5-2)11-15(12-17(19)9-6-3)13-18-14-24-21(23)25-20(18)22/h11-12,14H,4-10,13H2,1-3H3,(H4,22,23,24,25)
InChIKeyOXRGQGLRPYROQW-UHFFFAOYSA-N
XLogP4.32
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 54.32
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-[(4-butoxy-3,5-dipropylphenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[(4-butoxy-3,5-dipropylphenyl)methyl]pyrimidine-2,4-diamine (CID 13112761) is 5-[(4-butoxy-3,5-dipropylphenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[(4-butoxy-3,5-dipropylphenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[(4-butoxy-3,5-dipropylphenyl)methyl]pyrimidine-2,4-diamine is CCCCOc1c(CCC)cc(Cc2cnc(N)nc2N)cc1CCC.
What is the InChIKey of 5-[(4-butoxy-3,5-dipropylphenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is OXRGQGLRPYROQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O/c1-4-7-10-26-19-16(8-5-2)11-15(12-17(19)9-6-3)13-18-14-24-21(23)25-20(18)22/h11-12,14H,4-10,13H2,1-3H3,(H4,22,23,24,25).
What are the key properties of 5-[(4-butoxy-3,5-dipropylphenyl)methyl]pyrimidine-2,4-diamine?
5-[(4-butoxy-3,5-dipropylphenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 356.51 g/mol, XLogP of 4.32, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-butoxy-3,5-dipropylphenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 13112761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).