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

C24H26N4O — CID 25093367

IUPAC5-[3-[4-(2,6-dimethylphenyl)-3-methoxyphenyl]but-1-ynyl]-6-methylpyrimidine-2,4-diamine
SMILESCOc1cc(C(C)C#Cc2c(C)nc(N)nc2N)ccc1-c1c(C)cccc1C
InChIInChI=1S/C24H26N4O/c1-14(9-11-19-17(4)27-24(26)28-23(19)25)18-10-12-20(21(13-18)29-5)22-15(2)7-6-8-16(22)3/h6-8,10,12-14H,1-5H3,(H4,25,26,27,28)
InChIKeyNUZPENCTXJLJCY-UHFFFAOYSA-N
MW386.50 g/mol
LogP4.40
Rot. Bonds3

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

5-[3-[4-(2,6-dimethylphenyl)-3-methoxyphenyl]but-1-ynyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 25093367) has the molecular formula C24H26N4O and a molecular weight of 386.50 g/mol. Its IUPAC name is 5-[3-[4-(2,6-dimethylphenyl)-3-methoxyphenyl]but-1-ynyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[3-[4-(2,6-dimethylphenyl)-3-methoxyphenyl]but-1-ynyl]-6-methylpyrimidine-2,4-diamine
PubChem CID25093367
Molecular FormulaC24H26N4O
Molecular Weight386.50 g/mol
Exact Mass386.21
IUPAC Name5-[3-[4-(2,6-dimethylphenyl)-3-methoxyphenyl]but-1-ynyl]-6-methylpyrimidine-2,4-diamine
SMILESCOc1cc(C(C)C#Cc2c(C)nc(N)nc2N)ccc1-c1c(C)cccc1C
InChIInChI=1S/C24H26N4O/c1-14(9-11-19-17(4)27-24(26)28-23(19)25)18-10-12-20(21(13-18)29-5)22-15(2)7-6-8-16(22)3/h6-8,10,12-14H,1-5H3,(H4,25,26,27,28)
InChIKeyNUZPENCTXJLJCY-UHFFFAOYSA-N
XLogP4.40
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[3-[4-(2,6-dimethylphenyl)-3-methoxyphenyl]but-1-ynyl]-6-methylpyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(2,6-dimethylphenyl)-3-methoxyphenyl]but-1-ynyl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 5-[3-[4-(2,6-dimethylphenyl)-3-methoxyphenyl]but-1-ynyl]-6-methylpyrimidine-2,4-diamine (CID 25093367) is 5-[3-[4-(2,6-dimethylphenyl)-3-methoxyphenyl]but-1-ynyl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-[3-[4-(2,6-dimethylphenyl)-3-methoxyphenyl]but-1-ynyl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 5-[3-[4-(2,6-dimethylphenyl)-3-methoxyphenyl]but-1-ynyl]-6-methylpyrimidine-2,4-diamine is COc1cc(C(C)C#Cc2c(C)nc(N)nc2N)ccc1-c1c(C)cccc1C.
What is the InChIKey of 5-[3-[4-(2,6-dimethylphenyl)-3-methoxyphenyl]but-1-ynyl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is NUZPENCTXJLJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O/c1-14(9-11-19-17(4)27-24(26)28-23(19)25)18-10-12-20(21(13-18)29-5)22-15(2)7-6-8-16(22)3/h6-8,10,12-14H,1-5H3,(H4,25,26,27,28).
What are the key properties of 5-[3-[4-(2,6-dimethylphenyl)-3-methoxyphenyl]but-1-ynyl]-6-methylpyrimidine-2,4-diamine?
5-[3-[4-(2,6-dimethylphenyl)-3-methoxyphenyl]but-1-ynyl]-6-methylpyrimidine-2,4-diamine has a molecular weight of 386.50 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(2,6-dimethylphenyl)-3-methoxyphenyl]but-1-ynyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 25093367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).