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

C21H33ClN4O — CID 13112762

IUPAC5-[(4-butoxy-3,5-dipropylphenyl)methyl]pyrimidine-2,4-diamine;hydrochloride
SMILESCCCCOc1c(CCC)cc(Cc2cnc(N)nc2N)cc1CCC.Cl
InChIInChI=1S/C21H32N4O.ClH/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);1H
InChIKeyDRUXFWGTONGTJA-UHFFFAOYSA-N
MW392.98 g/mol
LogP4.74
Rot. Bonds10

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

5-[(4-butoxy-3,5-dipropylphenyl)methyl]pyrimidine-2,4-diamine;hydrochloride (PubChem CID 13112762) has the molecular formula C21H33ClN4O and a molecular weight of 392.98 g/mol. Its IUPAC name is 5-[(4-butoxy-3,5-dipropylphenyl)methyl]pyrimidine-2,4-diamine;hydrochloride.

Molecular Properties

Compound Name5-[(4-butoxy-3,5-dipropylphenyl)methyl]pyrimidine-2,4-diamine;hydrochloride
PubChem CID13112762
Molecular FormulaC21H33ClN4O
Molecular Weight392.98 g/mol
Exact Mass392.23
IUPAC Name5-[(4-butoxy-3,5-dipropylphenyl)methyl]pyrimidine-2,4-diamine;hydrochloride
SMILESCCCCOc1c(CCC)cc(Cc2cnc(N)nc2N)cc1CCC.Cl
InChIInChI=1S/C21H32N4O.ClH/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);1H
InChIKeyDRUXFWGTONGTJA-UHFFFAOYSA-N
XLogP4.74
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.98
LogP ≤ 54.74
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;hydrochloride?
The IUPAC name of 5-[(4-butoxy-3,5-dipropylphenyl)methyl]pyrimidine-2,4-diamine;hydrochloride (CID 13112762) is 5-[(4-butoxy-3,5-dipropylphenyl)methyl]pyrimidine-2,4-diamine;hydrochloride.
What is the SMILES notation for 5-[(4-butoxy-3,5-dipropylphenyl)methyl]pyrimidine-2,4-diamine;hydrochloride?
The canonical SMILES for 5-[(4-butoxy-3,5-dipropylphenyl)methyl]pyrimidine-2,4-diamine;hydrochloride is CCCCOc1c(CCC)cc(Cc2cnc(N)nc2N)cc1CCC.Cl.
What is the InChIKey of 5-[(4-butoxy-3,5-dipropylphenyl)methyl]pyrimidine-2,4-diamine;hydrochloride?
The InChIKey is DRUXFWGTONGTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O.ClH/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);1H.
What are the key properties of 5-[(4-butoxy-3,5-dipropylphenyl)methyl]pyrimidine-2,4-diamine;hydrochloride?
5-[(4-butoxy-3,5-dipropylphenyl)methyl]pyrimidine-2,4-diamine;hydrochloride has a molecular weight of 392.98 g/mol, XLogP of 4.74, 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;hydrochloride is sourced from PubChem (CID 13112762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).