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

C22H23N5O — CID 118753247

IUPAC6-ethyl-5-[3-(2-methoxy-5-pyridin-4-ylphenyl)but-1-ynyl]pyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1C#CC(C)c1cc(-c2ccncc2)ccc1OC
InChIInChI=1S/C22H23N5O/c1-4-19-17(21(23)27-22(24)26-19)7-5-14(2)18-13-16(6-8-20(18)28-3)15-9-11-25-12-10-15/h6,8-14H,4H2,1-3H3,(H4,23,24,26,27)
InChIKeyPPKWGSTVAQFAGZ-UHFFFAOYSA-N
MW373.46 g/mol
LogP3.43
Rot. Bonds4

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

6-ethyl-5-[3-(2-methoxy-5-pyridin-4-ylphenyl)but-1-ynyl]pyrimidine-2,4-diamine (PubChem CID 118753247) has the molecular formula C22H23N5O and a molecular weight of 373.46 g/mol. Its IUPAC name is 6-ethyl-5-[3-(2-methoxy-5-pyridin-4-ylphenyl)but-1-ynyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-ethyl-5-[3-(2-methoxy-5-pyridin-4-ylphenyl)but-1-ynyl]pyrimidine-2,4-diamine
PubChem CID118753247
Molecular FormulaC22H23N5O
Molecular Weight373.46 g/mol
Exact Mass373.19
IUPAC Name6-ethyl-5-[3-(2-methoxy-5-pyridin-4-ylphenyl)but-1-ynyl]pyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1C#CC(C)c1cc(-c2ccncc2)ccc1OC
InChIInChI=1S/C22H23N5O/c1-4-19-17(21(23)27-22(24)26-19)7-5-14(2)18-13-16(6-8-20(18)28-3)15-9-11-25-12-10-15/h6,8-14H,4H2,1-3H3,(H4,23,24,26,27)
InChIKeyPPKWGSTVAQFAGZ-UHFFFAOYSA-N
XLogP3.43
TPSA99.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.43
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 6-ethyl-5-[3-(2-methoxy-5-pyridin-4-ylphenyl)but-1-ynyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-ethyl-5-[3-(2-methoxy-5-pyridin-4-ylphenyl)but-1-ynyl]pyrimidine-2,4-diamine (CID 118753247) is 6-ethyl-5-[3-(2-methoxy-5-pyridin-4-ylphenyl)but-1-ynyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-ethyl-5-[3-(2-methoxy-5-pyridin-4-ylphenyl)but-1-ynyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-ethyl-5-[3-(2-methoxy-5-pyridin-4-ylphenyl)but-1-ynyl]pyrimidine-2,4-diamine is CCc1nc(N)nc(N)c1C#CC(C)c1cc(-c2ccncc2)ccc1OC.
What is the InChIKey of 6-ethyl-5-[3-(2-methoxy-5-pyridin-4-ylphenyl)but-1-ynyl]pyrimidine-2,4-diamine?
The InChIKey is PPKWGSTVAQFAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O/c1-4-19-17(21(23)27-22(24)26-19)7-5-14(2)18-13-16(6-8-20(18)28-3)15-9-11-25-12-10-15/h6,8-14H,4H2,1-3H3,(H4,23,24,26,27).
What are the key properties of 6-ethyl-5-[3-(2-methoxy-5-pyridin-4-ylphenyl)but-1-ynyl]pyrimidine-2,4-diamine?
6-ethyl-5-[3-(2-methoxy-5-pyridin-4-ylphenyl)but-1-ynyl]pyrimidine-2,4-diamine has a molecular weight of 373.46 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-[3-(2-methoxy-5-pyridin-4-ylphenyl)but-1-ynyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 118753247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).