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

C23H24N4O2 — CID 25187898

IUPAC5-[3-[3-methoxy-5-(4-methoxyphenyl)phenyl]but-1-ynyl]-6-methylpyrimidine-2,4-diamine
SMILESCOc1ccc(-c2cc(OC)cc(C(C)C#Cc3c(C)nc(N)nc3N)c2)cc1
InChIInChI=1S/C23H24N4O2/c1-14(5-10-21-15(2)26-23(25)27-22(21)24)17-11-18(13-20(12-17)29-4)16-6-8-19(28-3)9-7-16/h6-9,11-14H,1-4H3,(H4,24,25,26,27)
InChIKeySWYJGRLYDXSLBS-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.79
Rot. Bonds4

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

5-[3-[3-methoxy-5-(4-methoxyphenyl)phenyl]but-1-ynyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 25187898) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is 5-[3-[3-methoxy-5-(4-methoxyphenyl)phenyl]but-1-ynyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[3-[3-methoxy-5-(4-methoxyphenyl)phenyl]but-1-ynyl]-6-methylpyrimidine-2,4-diamine
PubChem CID25187898
Molecular FormulaC23H24N4O2
Molecular Weight388.47 g/mol
Exact Mass388.19
IUPAC Name5-[3-[3-methoxy-5-(4-methoxyphenyl)phenyl]but-1-ynyl]-6-methylpyrimidine-2,4-diamine
SMILESCOc1ccc(-c2cc(OC)cc(C(C)C#Cc3c(C)nc(N)nc3N)c2)cc1
InChIInChI=1S/C23H24N4O2/c1-14(5-10-21-15(2)26-23(25)27-22(21)24)17-11-18(13-20(12-17)29-4)16-6-8-19(28-3)9-7-16/h6-9,11-14H,1-4H3,(H4,24,25,26,27)
InChIKeySWYJGRLYDXSLBS-UHFFFAOYSA-N
XLogP3.79
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methoxyphenyl)phenyl]but-1-ynyl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 5-[3-[3-methoxy-5-(4-methoxyphenyl)phenyl]but-1-ynyl]-6-methylpyrimidine-2,4-diamine (CID 25187898) is 5-[3-[3-methoxy-5-(4-methoxyphenyl)phenyl]but-1-ynyl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-[3-[3-methoxy-5-(4-methoxyphenyl)phenyl]but-1-ynyl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 5-[3-[3-methoxy-5-(4-methoxyphenyl)phenyl]but-1-ynyl]-6-methylpyrimidine-2,4-diamine is COc1ccc(-c2cc(OC)cc(C(C)C#Cc3c(C)nc(N)nc3N)c2)cc1.
What is the InChIKey of 5-[3-[3-methoxy-5-(4-methoxyphenyl)phenyl]but-1-ynyl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is SWYJGRLYDXSLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2/c1-14(5-10-21-15(2)26-23(25)27-22(21)24)17-11-18(13-20(12-17)29-4)16-6-8-19(28-3)9-7-16/h6-9,11-14H,1-4H3,(H4,24,25,26,27).
What are the key properties of 5-[3-[3-methoxy-5-(4-methoxyphenyl)phenyl]but-1-ynyl]-6-methylpyrimidine-2,4-diamine?
5-[3-[3-methoxy-5-(4-methoxyphenyl)phenyl]but-1-ynyl]-6-methylpyrimidine-2,4-diamine has a molecular weight of 388.47 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-methoxy-5-(4-methoxyphenyl)phenyl]but-1-ynyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 25187898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).