[5-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-ethoxyphenyl]methyl acetate

C16H17N5O3 — CID 169397574

IUPAC[5-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-ethoxyphenyl]methyl acetate
SMILESCCOc1ccc(-c2nc(N)nc(N)c2C#N)cc1COC(C)=O
InChIInChI=1S/C16H17N5O3/c1-3-23-13-5-4-10(6-11(13)8-24-9(2)22)14-12(7-17)15(18)21-16(19)20-14/h4-6H,3,8H2,1-2H3,(H4,18,19,20,21)
InChIKeyJHLMUMOXGHLKSX-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.64
Rot. Bonds5

About [5-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-ethoxyphenyl]methyl acetate

[5-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-ethoxyphenyl]methyl acetate (PubChem CID 169397574) has the molecular formula C16H17N5O3 and a molecular weight of 327.34 g/mol. Its IUPAC name is [5-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-ethoxyphenyl]methyl acetate.

Molecular Properties

Compound Name[5-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-ethoxyphenyl]methyl acetate
PubChem CID169397574
Molecular FormulaC16H17N5O3
Molecular Weight327.34 g/mol
Exact Mass327.13
IUPAC Name[5-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-ethoxyphenyl]methyl acetate
SMILESCCOc1ccc(-c2nc(N)nc(N)c2C#N)cc1COC(C)=O
InChIInChI=1S/C16H17N5O3/c1-3-23-13-5-4-10(6-11(13)8-24-9(2)22)14-12(7-17)15(18)21-16(19)20-14/h4-6H,3,8H2,1-2H3,(H4,18,19,20,21)
InChIKeyJHLMUMOXGHLKSX-UHFFFAOYSA-N
XLogP1.64
TPSA137.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[5-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-ethoxyphenyl]methyl acetate
CID 168589820
2,4-diamino-6-(3-ethoxy-4-hydroxyphenyl)pyrimidine-5-carbonitrile
CID 169396033
2,4-diamino-6-[4-ethoxy-3-(pyrazol-1-ylmethyl)phenyl]pyrimidine-5-carbonitrile
CID 169397903
2,4-diamino-6-(4-cyclopentyloxy-3-ethoxyphenyl)pyrimidine-5-carbonitrile
CID 169396983
[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-methoxyphenyl] acetate
CID 169396062
2,4-diamino-6-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]pyrimidine-5-carbonitrile
CID 169397756
2-[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 169397039
[4-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl] acetate
CID 169396141
2,4-diamino-6-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]pyrimidine-5-carbonitrile
CID 169397798
2,4-diamino-6-[3-[(3-chlorophenoxy)methyl]-4-methoxyphenyl]pyrimidine-5-carbonitrile
CID 169397049
2,4-diamino-6-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]pyrimidine-5-carbonitrile
CID 169397752
2,4-diamino-6-(4-butoxy-3-methylphenyl)pyrimidine-5-carbonitrile
CID 169396506

Frequently Asked Questions

What is the IUPAC name of [5-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-ethoxyphenyl]methyl acetate?
The IUPAC name of [5-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-ethoxyphenyl]methyl acetate (CID 169397574) is [5-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-ethoxyphenyl]methyl acetate.
What is the SMILES notation for [5-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-ethoxyphenyl]methyl acetate?
The canonical SMILES for [5-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-ethoxyphenyl]methyl acetate is CCOc1ccc(-c2nc(N)nc(N)c2C#N)cc1COC(C)=O.
What is the InChIKey of [5-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-ethoxyphenyl]methyl acetate?
The InChIKey is JHLMUMOXGHLKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3/c1-3-23-13-5-4-10(6-11(13)8-24-9(2)22)14-12(7-17)15(18)21-16(19)20-14/h4-6H,3,8H2,1-2H3,(H4,18,19,20,21).
What are the key properties of [5-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-ethoxyphenyl]methyl acetate?
[5-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-ethoxyphenyl]methyl acetate has a molecular weight of 327.34 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-ethoxyphenyl]methyl acetate is sourced from PubChem (CID 169397574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).