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

C14H13N5O3 — CID 169396062

IUPAC[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-methoxyphenyl] acetate
SMILESCOc1cc(-c2nc(N)nc(N)c2C#N)ccc1OC(C)=O
InChIInChI=1S/C14H13N5O3/c1-7(20)22-10-4-3-8(5-11(10)21-2)12-9(6-15)13(16)19-14(17)18-12/h3-5H,1-2H3,(H4,16,17,18,19)
InChIKeyPWBPVSRVWWKBQV-UHFFFAOYSA-N
MW299.29 g/mol
LogP1.11
Rot. Bonds3

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

[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-methoxyphenyl] acetate (PubChem CID 169396062) has the molecular formula C14H13N5O3 and a molecular weight of 299.29 g/mol. Its IUPAC name is [4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-methoxyphenyl] acetate
PubChem CID169396062
Molecular FormulaC14H13N5O3
Molecular Weight299.29 g/mol
Exact Mass299.10
IUPAC Name[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-methoxyphenyl] acetate
SMILESCOc1cc(-c2nc(N)nc(N)c2C#N)ccc1OC(C)=O
InChIInChI=1S/C14H13N5O3/c1-7(20)22-10-4-3-8(5-11(10)21-2)12-9(6-15)13(16)19-14(17)18-12/h3-5H,1-2H3,(H4,16,17,18,19)
InChIKeyPWBPVSRVWWKBQV-UHFFFAOYSA-N
XLogP1.11
TPSA137.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 169397804
[4-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl] acetate
CID 169396141
2,4-diamino-6-(3-methoxy-4-phenacyloxyphenyl)pyrimidine-5-carbonitrile
CID 169397653
[5-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-ethoxyphenyl]methyl acetate
CID 169397574
2,4-diamino-6-(4-bromo-3,5-dimethoxyphenyl)pyrimidine-5-carbonitrile
CID 169396166
2,4-diamino-6-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169398576
[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] acetate
CID 169393074
2-[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2,6-dimethoxyphenoxy]acetic acid
CID 169397522
2,4-diamino-6-(3-methoxy-4-pyrrolidin-1-ylphenyl)pyrimidine-5-carbonitrile
CID 169397288
2,4-diamino-6-(3-ethoxy-4-hydroxyphenyl)pyrimidine-5-carbonitrile
CID 169396033
2,4-diamino-6-[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]pyrimidine-5-carbonitrile
CID 169397178
2,4-diamino-6-(3-fluoro-4,5-dimethoxyphenyl)pyrimidine-5-carbonitrile
CID 169398230

Frequently Asked Questions

What is the IUPAC name of [4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-methoxyphenyl] acetate?
The IUPAC name of [4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-methoxyphenyl] acetate (CID 169396062) is [4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-methoxyphenyl] acetate?
The canonical SMILES for [4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-methoxyphenyl] acetate is COc1cc(-c2nc(N)nc(N)c2C#N)ccc1OC(C)=O.
What is the InChIKey of [4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-methoxyphenyl] acetate?
The InChIKey is PWBPVSRVWWKBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O3/c1-7(20)22-10-4-3-8(5-11(10)21-2)12-9(6-15)13(16)19-14(17)18-12/h3-5H,1-2H3,(H4,16,17,18,19).
What are the key properties of [4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-methoxyphenyl] acetate?
[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-methoxyphenyl] acetate has a molecular weight of 299.29 g/mol, XLogP of 1.11, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-methoxyphenyl] acetate is sourced from PubChem (CID 169396062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).