5-[3-(2,5-dimethoxyphenyl)prop-1-ynyl]-6-ethylpyrimidine-2,4-diamine

C17H20N4O2 — CID 25058133

IUPAC5-[3-(2,5-dimethoxyphenyl)prop-1-ynyl]-6-ethylpyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1C#CCc1cc(OC)ccc1OC
InChIInChI=1S/C17H20N4O2/c1-4-14-13(16(18)21-17(19)20-14)7-5-6-11-10-12(22-2)8-9-15(11)23-3/h8-10H,4,6H2,1-3H3,(H4,18,19,20,21)
InChIKeyNNFDQABYXZBKRK-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.81
Rot. Bonds4

About 5-[3-(2,5-dimethoxyphenyl)prop-1-ynyl]-6-ethylpyrimidine-2,4-diamine

5-[3-(2,5-dimethoxyphenyl)prop-1-ynyl]-6-ethylpyrimidine-2,4-diamine (PubChem CID 25058133) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 5-[3-(2,5-dimethoxyphenyl)prop-1-ynyl]-6-ethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[3-(2,5-dimethoxyphenyl)prop-1-ynyl]-6-ethylpyrimidine-2,4-diamine
PubChem CID25058133
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name5-[3-(2,5-dimethoxyphenyl)prop-1-ynyl]-6-ethylpyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1C#CCc1cc(OC)ccc1OC
InChIInChI=1S/C17H20N4O2/c1-4-14-13(16(18)21-17(19)20-14)7-5-6-11-10-12(22-2)8-9-15(11)23-3/h8-10H,4,6H2,1-3H3,(H4,18,19,20,21)
InChIKeyNNFDQABYXZBKRK-UHFFFAOYSA-N
XLogP1.81
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.81
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-(2,5-dimethoxyphenyl)prop-1-ynyl]-6-ethylpyrimidine-2,4-diamine?
The IUPAC name of 5-[3-(2,5-dimethoxyphenyl)prop-1-ynyl]-6-ethylpyrimidine-2,4-diamine (CID 25058133) is 5-[3-(2,5-dimethoxyphenyl)prop-1-ynyl]-6-ethylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-[3-(2,5-dimethoxyphenyl)prop-1-ynyl]-6-ethylpyrimidine-2,4-diamine?
The canonical SMILES for 5-[3-(2,5-dimethoxyphenyl)prop-1-ynyl]-6-ethylpyrimidine-2,4-diamine is CCc1nc(N)nc(N)c1C#CCc1cc(OC)ccc1OC.
What is the InChIKey of 5-[3-(2,5-dimethoxyphenyl)prop-1-ynyl]-6-ethylpyrimidine-2,4-diamine?
The InChIKey is NNFDQABYXZBKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-4-14-13(16(18)21-17(19)20-14)7-5-6-11-10-12(22-2)8-9-15(11)23-3/h8-10H,4,6H2,1-3H3,(H4,18,19,20,21).
What are the key properties of 5-[3-(2,5-dimethoxyphenyl)prop-1-ynyl]-6-ethylpyrimidine-2,4-diamine?
5-[3-(2,5-dimethoxyphenyl)prop-1-ynyl]-6-ethylpyrimidine-2,4-diamine has a molecular weight of 312.37 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,5-dimethoxyphenyl)prop-1-ynyl]-6-ethylpyrimidine-2,4-diamine is sourced from PubChem (CID 25058133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).