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

C22H22N4O — CID 25093365

IUPAC5-[3-(3-methoxy-4-phenylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine
SMILESCOc1cc(C(C)C#Cc2c(C)nc(N)nc2N)ccc1-c1ccccc1
InChIInChI=1S/C22H22N4O/c1-14(9-11-18-15(2)25-22(24)26-21(18)23)17-10-12-19(20(13-17)27-3)16-7-5-4-6-8-16/h4-8,10,12-14H,1-3H3,(H4,23,24,25,26)
InChIKeyYYCPXVRHQUEVAW-UHFFFAOYSA-N
MW358.45 g/mol
LogP3.78
Rot. Bonds3

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

5-[3-(3-methoxy-4-phenylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 25093365) has the molecular formula C22H22N4O and a molecular weight of 358.45 g/mol. Its IUPAC name is 5-[3-(3-methoxy-4-phenylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[3-(3-methoxy-4-phenylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine
PubChem CID25093365
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC Name5-[3-(3-methoxy-4-phenylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine
SMILESCOc1cc(C(C)C#Cc2c(C)nc(N)nc2N)ccc1-c1ccccc1
InChIInChI=1S/C22H22N4O/c1-14(9-11-18-15(2)25-22(24)26-21(18)23)17-10-12-19(20(13-17)27-3)16-7-5-4-6-8-16/h4-8,10,12-14H,1-3H3,(H4,23,24,25,26)
InChIKeyYYCPXVRHQUEVAW-UHFFFAOYSA-N
XLogP3.78
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.78
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-4-phenylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 5-[3-(3-methoxy-4-phenylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine (CID 25093365) is 5-[3-(3-methoxy-4-phenylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-[3-(3-methoxy-4-phenylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 5-[3-(3-methoxy-4-phenylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine is COc1cc(C(C)C#Cc2c(C)nc(N)nc2N)ccc1-c1ccccc1.
What is the InChIKey of 5-[3-(3-methoxy-4-phenylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is YYCPXVRHQUEVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O/c1-14(9-11-18-15(2)25-22(24)26-21(18)23)17-10-12-19(20(13-17)27-3)16-7-5-4-6-8-16/h4-8,10,12-14H,1-3H3,(H4,23,24,25,26).
What are the key properties of 5-[3-(3-methoxy-4-phenylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine?
5-[3-(3-methoxy-4-phenylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine has a molecular weight of 358.45 g/mol, XLogP of 3.78, 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-4-phenylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 25093365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).