5-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-2,4-diamine

C14H18N4O2 — CID 516688

IUPAC5-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(CCc2cnc(N)nc2N)cc1OC
InChIInChI=1S/C14H18N4O2/c1-19-11-6-4-9(7-12(11)20-2)3-5-10-8-17-14(16)18-13(10)15/h4,6-8H,3,5H2,1-2H3,(H4,15,16,17,18)
InChIKeyLNSYUYYLOWGAGN-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.44
Rot. Bonds5

About 5-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-2,4-diamine

5-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-2,4-diamine (PubChem CID 516688) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 5-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-2,4-diamine
PubChem CID516688
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name5-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(CCc2cnc(N)nc2N)cc1OC
InChIInChI=1S/C14H18N4O2/c1-19-11-6-4-9(7-12(11)20-2)3-5-10-8-17-14(16)18-13(10)15/h4,6-8H,3,5H2,1-2H3,(H4,15,16,17,18)
InChIKeyLNSYUYYLOWGAGN-UHFFFAOYSA-N
XLogP1.44
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Trimethoprim
CID 5578
Diaveridine
CID 21453
Iclaprim
CID 213043
(+-)-Ancymidol
CID 25572
Ormetoprim
CID 23418
Tetroxoprim
CID 65450
2,4-Diamino-5-piperonylpyrimidine
CID 26341
Trimethoprim lactate
CID 3084396
4-((2,4-Diamino-5-pyrimidinyl)methyl)-2,6-dimethoxyphenol
CID 10423570
2,4-Diamino-5-[3',4'-Dimethoxy-5'-(5-Carboxyl-1-Pentynyl)]benzyl Pyrimidine
CID 5271440
2,4-Pyrimidinediamine, 5-((3-methoxyphenyl)methyl)-
CID 101067
2,4-Pyrimidinediamine, 5-((4-ethoxy-3-methoxyphenyl)methyl)-
CID 463109

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-2,4-diamine (CID 516688) is 5-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-2,4-diamine is COc1ccc(CCc2cnc(N)nc2N)cc1OC.
What is the InChIKey of 5-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-2,4-diamine?
The InChIKey is LNSYUYYLOWGAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-19-11-6-4-9(7-12(11)20-2)3-5-10-8-17-14(16)18-13(10)15/h4,6-8H,3,5H2,1-2H3,(H4,15,16,17,18).
What are the key properties of 5-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-2,4-diamine?
5-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-2,4-diamine has a molecular weight of 274.32 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 516688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).