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

C20H26N6O — CID 118753266

IUPAC5-[3-(3-methoxy-5-piperazin-1-ylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine
SMILESCOc1cc(C(C)C#Cc2c(C)nc(N)nc2N)cc(N2CCNCC2)c1
InChIInChI=1S/C20H26N6O/c1-13(4-5-18-14(2)24-20(22)25-19(18)21)15-10-16(12-17(11-15)27-3)26-8-6-23-7-9-26/h10-13,23H,6-9H2,1-3H3,(H4,21,22,24,25)
InChIKeyGVEYXGXQOWEQFF-UHFFFAOYSA-N
MW366.47 g/mol
LogP1.52
Rot. Bonds3

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

5-[3-(3-methoxy-5-piperazin-1-ylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 118753266) has the molecular formula C20H26N6O and a molecular weight of 366.47 g/mol. Its IUPAC name is 5-[3-(3-methoxy-5-piperazin-1-ylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[3-(3-methoxy-5-piperazin-1-ylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine
PubChem CID118753266
Molecular FormulaC20H26N6O
Molecular Weight366.47 g/mol
Exact Mass366.22
IUPAC Name5-[3-(3-methoxy-5-piperazin-1-ylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine
SMILESCOc1cc(C(C)C#Cc2c(C)nc(N)nc2N)cc(N2CCNCC2)c1
InChIInChI=1S/C20H26N6O/c1-13(4-5-18-14(2)24-20(22)25-19(18)21)15-10-16(12-17(11-15)27-3)26-8-6-23-7-9-26/h10-13,23H,6-9H2,1-3H3,(H4,21,22,24,25)
InChIKeyGVEYXGXQOWEQFF-UHFFFAOYSA-N
XLogP1.52
TPSA102.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-piperazin-1-ylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 5-[3-(3-methoxy-5-piperazin-1-ylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine (CID 118753266) is 5-[3-(3-methoxy-5-piperazin-1-ylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-[3-(3-methoxy-5-piperazin-1-ylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 5-[3-(3-methoxy-5-piperazin-1-ylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine is COc1cc(C(C)C#Cc2c(C)nc(N)nc2N)cc(N2CCNCC2)c1.
What is the InChIKey of 5-[3-(3-methoxy-5-piperazin-1-ylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is GVEYXGXQOWEQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O/c1-13(4-5-18-14(2)24-20(22)25-19(18)21)15-10-16(12-17(11-15)27-3)26-8-6-23-7-9-26/h10-13,23H,6-9H2,1-3H3,(H4,21,22,24,25).
What are the key properties of 5-[3-(3-methoxy-5-piperazin-1-ylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine?
5-[3-(3-methoxy-5-piperazin-1-ylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine has a molecular weight of 366.47 g/mol, XLogP of 1.52, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-methoxy-5-piperazin-1-ylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 118753266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).