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

C21H21N5O — CID 71560291

IUPAC5-[3-(3-methoxy-5-pyridin-4-ylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine
SMILESCOc1cc(-c2ccncc2)cc(C(C)C#Cc2c(C)nc(N)nc2N)c1
InChIInChI=1S/C21H21N5O/c1-13(4-5-19-14(2)25-21(23)26-20(19)22)16-10-17(12-18(11-16)27-3)15-6-8-24-9-7-15/h6-13H,1-3H3,(H4,22,23,25,26)
InChIKeyULSWBNKDTMSHNY-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.18
Rot. Bonds3

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

5-[3-(3-methoxy-5-pyridin-4-ylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 71560291) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is 5-[3-(3-methoxy-5-pyridin-4-ylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[3-(3-methoxy-5-pyridin-4-ylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine
PubChem CID71560291
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC Name5-[3-(3-methoxy-5-pyridin-4-ylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine
SMILESCOc1cc(-c2ccncc2)cc(C(C)C#Cc2c(C)nc(N)nc2N)c1
InChIInChI=1S/C21H21N5O/c1-13(4-5-19-14(2)25-21(23)26-20(19)22)16-10-17(12-18(11-16)27-3)15-6-8-24-9-7-15/h6-13H,1-3H3,(H4,22,23,25,26)
InChIKeyULSWBNKDTMSHNY-UHFFFAOYSA-N
XLogP3.18
TPSA99.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.18
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-pyridin-4-ylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 5-[3-(3-methoxy-5-pyridin-4-ylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine (CID 71560291) is 5-[3-(3-methoxy-5-pyridin-4-ylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-[3-(3-methoxy-5-pyridin-4-ylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 5-[3-(3-methoxy-5-pyridin-4-ylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine is COc1cc(-c2ccncc2)cc(C(C)C#Cc2c(C)nc(N)nc2N)c1.
What is the InChIKey of 5-[3-(3-methoxy-5-pyridin-4-ylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is ULSWBNKDTMSHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O/c1-13(4-5-19-14(2)25-21(23)26-20(19)22)16-10-17(12-18(11-16)27-3)15-6-8-24-9-7-15/h6-13H,1-3H3,(H4,22,23,25,26).
What are the key properties of 5-[3-(3-methoxy-5-pyridin-4-ylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine?
5-[3-(3-methoxy-5-pyridin-4-ylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine has a molecular weight of 359.43 g/mol, XLogP of 3.18, 3 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-pyridin-4-ylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 71560291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).