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

C17H20N4O2 — CID 25138226

IUPAC5-[3-(2,3-dimethoxyphenyl)prop-1-ynyl]-6-ethylpyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1C#CCc1cccc(OC)c1OC
InChIInChI=1S/C17H20N4O2/c1-4-13-12(16(18)21-17(19)20-13)9-5-7-11-8-6-10-14(22-2)15(11)23-3/h6,8,10H,4,7H2,1-3H3,(H4,18,19,20,21)
InChIKeyBEYOXOOPPQSKDD-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.81
Rot. Bonds4

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

5-[3-(2,3-dimethoxyphenyl)prop-1-ynyl]-6-ethylpyrimidine-2,4-diamine (PubChem CID 25138226) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 5-[3-(2,3-dimethoxyphenyl)prop-1-ynyl]-6-ethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[3-(2,3-dimethoxyphenyl)prop-1-ynyl]-6-ethylpyrimidine-2,4-diamine
PubChem CID25138226
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name5-[3-(2,3-dimethoxyphenyl)prop-1-ynyl]-6-ethylpyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1C#CCc1cccc(OC)c1OC
InChIInChI=1S/C17H20N4O2/c1-4-13-12(16(18)21-17(19)20-13)9-5-7-11-8-6-10-14(22-2)15(11)23-3/h6,8,10H,4,7H2,1-3H3,(H4,18,19,20,21)
InChIKeyBEYOXOOPPQSKDD-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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Related Compounds

Diaveridine
CID 21453
6-Ethyl-5-(4-methoxyphenyl)pyrimidine-2,4-diamine
CID 13926986
5-[3-[3-(3,5-Dimethylphenyl)-5-methoxy-phenyl]but-1-ynyl]-6-methyl-pyrimidine-2,4-diamine
CID 25195124
5-[3-[3-Methoxy-5-(p-tolyl)phenyl]but-1-ynyl]-6-methyl-pyrimidine-2,4-diamine
CID 25195125
6-Methyl-5-[3-(3,4,5-trimethoxyphenyl)but-1-ynyl]pyrimidine-2,4-diamine
CID 16110326
3-(2,4-Diamino-6-methylpyrimidin-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-yn-1-ol
CID 16110328
6-methyl-5-[(3S)-3-(3,4,5-trimethoxyphenyl)but-1-ynyl]pyrimidine-2,4-diamine
CID 16110334
2,4-Diamino-5-(3-(3,4,5-trimethoxyphenyl)prop-1-ynyl)-6-methylpyrimidine
CID 16110337
2,4-Diamino-5-(3-methoxy-3-(3,4,5-trimethoxyphenyl)prop-1-ynyl)-6-methylpyrimidine
CID 16110341
6-methyl-5-[(3R)-3-(3,4,5-trimethoxyphenyl)but-1-ynyl]pyrimidine-2,4-diamine
CID 16110344
5-(3-(2,5-Dimethoxyphenyl)prop-1-yn-1-yl)-6-ethylpyrimidine-2,4-diamine
CID 25058133
5-[(3R)-3-(5-methoxybiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
CID 25093369

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,3-dimethoxyphenyl)prop-1-ynyl]-6-ethylpyrimidine-2,4-diamine?
The IUPAC name of 5-[3-(2,3-dimethoxyphenyl)prop-1-ynyl]-6-ethylpyrimidine-2,4-diamine (CID 25138226) is 5-[3-(2,3-dimethoxyphenyl)prop-1-ynyl]-6-ethylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-[3-(2,3-dimethoxyphenyl)prop-1-ynyl]-6-ethylpyrimidine-2,4-diamine?
The canonical SMILES for 5-[3-(2,3-dimethoxyphenyl)prop-1-ynyl]-6-ethylpyrimidine-2,4-diamine is CCc1nc(N)nc(N)c1C#CCc1cccc(OC)c1OC.
What is the InChIKey of 5-[3-(2,3-dimethoxyphenyl)prop-1-ynyl]-6-ethylpyrimidine-2,4-diamine?
The InChIKey is BEYOXOOPPQSKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-4-13-12(16(18)21-17(19)20-13)9-5-7-11-8-6-10-14(22-2)15(11)23-3/h6,8,10H,4,7H2,1-3H3,(H4,18,19,20,21).
What are the key properties of 5-[3-(2,3-dimethoxyphenyl)prop-1-ynyl]-6-ethylpyrimidine-2,4-diamine?
5-[3-(2,3-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-(2,3-dimethoxyphenyl)prop-1-ynyl]-6-ethylpyrimidine-2,4-diamine is sourced from PubChem (CID 25138226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).