6-ethyl-5-[3-(6-phenyl-3-pyridinyl)but-1-ynyl]pyrimidine-2,4-diamine

C21H21N5 — CID 86276188

IUPAC6-ethyl-5-[3-(6-phenyl-3-pyridinyl)but-1-ynyl]pyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1C#CC(C)c1ccc(-c2ccccc2)nc1
InChIInChI=1S/C21H21N5/c1-3-18-17(20(22)26-21(23)25-18)11-9-14(2)16-10-12-19(24-13-16)15-7-5-4-6-8-15/h4-8,10,12-14H,3H2,1-2H3,(H4,22,23,25,26)
InChIKeyJKSKINFMKRSXHC-UHFFFAOYSA-N
MW343.43 g/mol
LogP3.42
Rot. Bonds3

About 6-ethyl-5-[3-(6-phenyl-3-pyridinyl)but-1-ynyl]pyrimidine-2,4-diamine

6-ethyl-5-[3-(6-phenyl-3-pyridinyl)but-1-ynyl]pyrimidine-2,4-diamine (PubChem CID 86276188) has the molecular formula C21H21N5 and a molecular weight of 343.43 g/mol. Its IUPAC name is 6-ethyl-5-[3-(6-phenyl-3-pyridinyl)but-1-ynyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-ethyl-5-[3-(6-phenyl-3-pyridinyl)but-1-ynyl]pyrimidine-2,4-diamine
PubChem CID86276188
Molecular FormulaC21H21N5
Molecular Weight343.43 g/mol
Exact Mass343.18
IUPAC Name6-ethyl-5-[3-(6-phenyl-3-pyridinyl)but-1-ynyl]pyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1C#CC(C)c1ccc(-c2ccccc2)nc1
InChIInChI=1S/C21H21N5/c1-3-18-17(20(22)26-21(23)25-18)11-9-14(2)16-10-12-19(24-13-16)15-7-5-4-6-8-15/h4-8,10,12-14H,3H2,1-2H3,(H4,22,23,25,26)
InChIKeyJKSKINFMKRSXHC-UHFFFAOYSA-N
XLogP3.42
TPSA90.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(6-phenyl-3-pyridinyl)but-1-ynyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-ethyl-5-[3-(6-phenyl-3-pyridinyl)but-1-ynyl]pyrimidine-2,4-diamine (CID 86276188) is 6-ethyl-5-[3-(6-phenyl-3-pyridinyl)but-1-ynyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-ethyl-5-[3-(6-phenyl-3-pyridinyl)but-1-ynyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-ethyl-5-[3-(6-phenyl-3-pyridinyl)but-1-ynyl]pyrimidine-2,4-diamine is CCc1nc(N)nc(N)c1C#CC(C)c1ccc(-c2ccccc2)nc1.
What is the InChIKey of 6-ethyl-5-[3-(6-phenyl-3-pyridinyl)but-1-ynyl]pyrimidine-2,4-diamine?
The InChIKey is JKSKINFMKRSXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5/c1-3-18-17(20(22)26-21(23)25-18)11-9-14(2)16-10-12-19(24-13-16)15-7-5-4-6-8-15/h4-8,10,12-14H,3H2,1-2H3,(H4,22,23,25,26).
What are the key properties of 6-ethyl-5-[3-(6-phenyl-3-pyridinyl)but-1-ynyl]pyrimidine-2,4-diamine?
6-ethyl-5-[3-(6-phenyl-3-pyridinyl)but-1-ynyl]pyrimidine-2,4-diamine has a molecular weight of 343.43 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-[3-(6-phenyl-3-pyridinyl)but-1-ynyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 86276188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).