4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-ethoxy-6-[2-(oxan-2-yl)ethoxy]phenyl]phenol

C26H32N4O4 — CID 22636859

IUPAC4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-ethoxy-6-[2-(oxan-2-yl)ethoxy]phenyl]phenol
SMILESCCOc1cc(Cc2cnc(N)nc2N)cc(OCCC2CCCCO2)c1-c1ccc(O)cc1
InChIInChI=1S/C26H32N4O4/c1-2-32-22-14-17(13-19-16-29-26(28)30-25(19)27)15-23(24(22)18-6-8-20(31)9-7-18)34-12-10-21-5-3-4-11-33-21/h6-9,14-16,21,31H,2-5,10-13H2,1H3,(H4,27,28,29,30)
InChIKeyNCKUXZXGOHCMCW-UHFFFAOYSA-N
MW464.57 g/mol
LogP4.34
Rot. Bonds9

About 4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-ethoxy-6-[2-(oxan-2-yl)ethoxy]phenyl]phenol

4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-ethoxy-6-[2-(oxan-2-yl)ethoxy]phenyl]phenol (PubChem CID 22636859) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is 4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-ethoxy-6-[2-(oxan-2-yl)ethoxy]phenyl]phenol.

Molecular Properties

Compound Name4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-ethoxy-6-[2-(oxan-2-yl)ethoxy]phenyl]phenol
PubChem CID22636859
Molecular FormulaC26H32N4O4
Molecular Weight464.57 g/mol
Exact Mass464.24
IUPAC Name4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-ethoxy-6-[2-(oxan-2-yl)ethoxy]phenyl]phenol
SMILESCCOc1cc(Cc2cnc(N)nc2N)cc(OCCC2CCCCO2)c1-c1ccc(O)cc1
InChIInChI=1S/C26H32N4O4/c1-2-32-22-14-17(13-19-16-29-26(28)30-25(19)27)15-23(24(22)18-6-8-20(31)9-7-18)34-12-10-21-5-3-4-11-33-21/h6-9,14-16,21,31H,2-5,10-13H2,1H3,(H4,27,28,29,30)
InChIKeyNCKUXZXGOHCMCW-UHFFFAOYSA-N
XLogP4.34
TPSA125.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-ethoxy-6-[2-(oxan-2-yl)ethoxy]phenyl]phenol with MolForge

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Related Compounds

5-[[3-ethoxy-4-[4-(methylamino)phenyl]-5-phenylmethoxyphenyl]methyl]pyrimidine-2,4-diamine
CID 22637002
5-[[3-ethoxy-4-(4-methoxyphenyl)-5-propan-2-yloxyphenyl]methyl]pyrimidine-2,4-diamine
CID 22636903
5-[[3,5-diethoxy-4-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl]pyrimidine-2,4-diamine
CID 22636816
5-[[3,5-diethoxy-4-(furan-2-yl)phenyl]methyl]pyrimidine-2,4-diamine
CID 22636965
5-[[3,5-diethoxy-4-(3-methoxyphenyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 22637054
5-[[3-ethoxy-5-(3-methoxy-2,2-dimethylpropoxy)-4-(4-methoxyphenyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 22636928
5-[[3-ethoxy-4-[4-(methoxymethoxy)phenyl]-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]pyrimidine-2,4-diamine
CID 22636839
5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-(2,4-dimethoxyphenyl)-3-ethoxyphenol
CID 70131470
5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-propoxyphenol
CID 23470807
4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-6-methylphenol
CID 71372579
5-[(4-amino-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine;dihydrochloride
CID 21280986
5-[(2-amino-5-cyclobutyloxy-3-ethoxy-4-phenylphenyl)methyl]pyrimidine-2,4-diamine
CID 141035903

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-ethoxy-6-[2-(oxan-2-yl)ethoxy]phenyl]phenol?
The IUPAC name of 4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-ethoxy-6-[2-(oxan-2-yl)ethoxy]phenyl]phenol (CID 22636859) is 4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-ethoxy-6-[2-(oxan-2-yl)ethoxy]phenyl]phenol.
What is the SMILES notation for 4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-ethoxy-6-[2-(oxan-2-yl)ethoxy]phenyl]phenol?
The canonical SMILES for 4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-ethoxy-6-[2-(oxan-2-yl)ethoxy]phenyl]phenol is CCOc1cc(Cc2cnc(N)nc2N)cc(OCCC2CCCCO2)c1-c1ccc(O)cc1.
What is the InChIKey of 4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-ethoxy-6-[2-(oxan-2-yl)ethoxy]phenyl]phenol?
The InChIKey is NCKUXZXGOHCMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4/c1-2-32-22-14-17(13-19-16-29-26(28)30-25(19)27)15-23(24(22)18-6-8-20(31)9-7-18)34-12-10-21-5-3-4-11-33-21/h6-9,14-16,21,31H,2-5,10-13H2,1H3,(H4,27,28,29,30).
What are the key properties of 4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-ethoxy-6-[2-(oxan-2-yl)ethoxy]phenyl]phenol?
4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-ethoxy-6-[2-(oxan-2-yl)ethoxy]phenyl]phenol has a molecular weight of 464.57 g/mol, XLogP of 4.34, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-ethoxy-6-[2-(oxan-2-yl)ethoxy]phenyl]phenol is sourced from PubChem (CID 22636859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).