5-[3-[3-methoxy-5-(4-methylphenyl)phenyl]but-1-ynyl]-6-methylpyrimidine-2,4-diamine

C23H24N4O — CID 25195125

IUPAC5-[3-[3-methoxy-5-(4-methylphenyl)phenyl]but-1-ynyl]-6-methylpyrimidine-2,4-diamine
SMILESCOc1cc(-c2ccc(C)cc2)cc(C(C)C#Cc2c(C)nc(N)nc2N)c1
InChIInChI=1S/C23H24N4O/c1-14-5-8-17(9-6-14)19-11-18(12-20(13-19)28-4)15(2)7-10-21-16(3)26-23(25)27-22(21)24/h5-6,8-9,11-13,15H,1-4H3,(H4,24,25,26,27)
InChIKeyQVXYJVHNRPNRJL-UHFFFAOYSA-N
MW372.47 g/mol
LogP4.09
Rot. Bonds3

About 5-[3-[3-methoxy-5-(4-methylphenyl)phenyl]but-1-ynyl]-6-methylpyrimidine-2,4-diamine

5-[3-[3-methoxy-5-(4-methylphenyl)phenyl]but-1-ynyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 25195125) has the molecular formula C23H24N4O and a molecular weight of 372.47 g/mol. Its IUPAC name is 5-[3-[3-methoxy-5-(4-methylphenyl)phenyl]but-1-ynyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[3-[3-methoxy-5-(4-methylphenyl)phenyl]but-1-ynyl]-6-methylpyrimidine-2,4-diamine
PubChem CID25195125
Molecular FormulaC23H24N4O
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name5-[3-[3-methoxy-5-(4-methylphenyl)phenyl]but-1-ynyl]-6-methylpyrimidine-2,4-diamine
SMILESCOc1cc(-c2ccc(C)cc2)cc(C(C)C#Cc2c(C)nc(N)nc2N)c1
InChIInChI=1S/C23H24N4O/c1-14-5-8-17(9-6-14)19-11-18(12-20(13-19)28-4)15(2)7-10-21-16(3)26-23(25)27-22(21)24/h5-6,8-9,11-13,15H,1-4H3,(H4,24,25,26,27)
InChIKeyQVXYJVHNRPNRJL-UHFFFAOYSA-N
XLogP4.09
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-methoxy-5-(4-methylphenyl)phenyl]but-1-ynyl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 5-[3-[3-methoxy-5-(4-methylphenyl)phenyl]but-1-ynyl]-6-methylpyrimidine-2,4-diamine (CID 25195125) is 5-[3-[3-methoxy-5-(4-methylphenyl)phenyl]but-1-ynyl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-[3-[3-methoxy-5-(4-methylphenyl)phenyl]but-1-ynyl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 5-[3-[3-methoxy-5-(4-methylphenyl)phenyl]but-1-ynyl]-6-methylpyrimidine-2,4-diamine is COc1cc(-c2ccc(C)cc2)cc(C(C)C#Cc2c(C)nc(N)nc2N)c1.
What is the InChIKey of 5-[3-[3-methoxy-5-(4-methylphenyl)phenyl]but-1-ynyl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is QVXYJVHNRPNRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O/c1-14-5-8-17(9-6-14)19-11-18(12-20(13-19)28-4)15(2)7-10-21-16(3)26-23(25)27-22(21)24/h5-6,8-9,11-13,15H,1-4H3,(H4,24,25,26,27).
What are the key properties of 5-[3-[3-methoxy-5-(4-methylphenyl)phenyl]but-1-ynyl]-6-methylpyrimidine-2,4-diamine?
5-[3-[3-methoxy-5-(4-methylphenyl)phenyl]but-1-ynyl]-6-methylpyrimidine-2,4-diamine has a molecular weight of 372.47 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-methoxy-5-(4-methylphenyl)phenyl]but-1-ynyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 25195125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).