3-[5-(hydroxymethyl)pyrimidin-2-yl]oxy-5-methoxybenzonitrile

C13H11N3O3 — CID 103567953

IUPAC3-[5-(hydroxymethyl)pyrimidin-2-yl]oxy-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(Oc2ncc(CO)cn2)c1
InChIInChI=1S/C13H11N3O3/c1-18-11-2-9(5-14)3-12(4-11)19-13-15-6-10(8-17)7-16-13/h2-4,6-7,17H,8H2,1H3
InChIKeySZMXQYSBTYGCFV-UHFFFAOYSA-N
MW257.25 g/mol
LogP1.64
Rot. Bonds4

About 3-[5-(hydroxymethyl)pyrimidin-2-yl]oxy-5-methoxybenzonitrile

3-[5-(hydroxymethyl)pyrimidin-2-yl]oxy-5-methoxybenzonitrile (PubChem CID 103567953) has the molecular formula C13H11N3O3 and a molecular weight of 257.25 g/mol. Its IUPAC name is 3-[5-(hydroxymethyl)pyrimidin-2-yl]oxy-5-methoxybenzonitrile.

Molecular Properties

Compound Name3-[5-(hydroxymethyl)pyrimidin-2-yl]oxy-5-methoxybenzonitrile
PubChem CID103567953
Molecular FormulaC13H11N3O3
Molecular Weight257.25 g/mol
Exact Mass257.08
IUPAC Name3-[5-(hydroxymethyl)pyrimidin-2-yl]oxy-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(Oc2ncc(CO)cn2)c1
InChIInChI=1S/C13H11N3O3/c1-18-11-2-9(5-14)3-12(4-11)19-13-15-6-10(8-17)7-16-13/h2-4,6-7,17H,8H2,1H3
InChIKeySZMXQYSBTYGCFV-UHFFFAOYSA-N
XLogP1.64
TPSA88.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[5-(hydroxymethyl)pyrimidin-2-yl]oxy-5-methoxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[5-(hydroxymethyl)pyrimidin-2-yl]oxy-4-methylbenzonitrile
CID 107659015
[2-(3,5-dichlorophenoxy)pyrimidin-5-yl]methanol
CID 113387915
3-(6-hydroxyhexoxy)-5-methoxybenzonitrile
CID 103577964
[2-(3,4-dimethylphenoxy)pyrimidin-5-yl]methanol
CID 113387908
3-[(6-chloro-3-pyridinyl)methoxy]-5-methoxybenzonitrile
CID 103566677
3-(3-cyano-5-methoxyphenoxy)-N,N-dimethylpropanamide
CID 103567047
3-(3-amino-5-methoxyphenoxy)-5-methoxybenzonitrile
CID 103566372
3-[(5-chloro-2-pyridinyl)oxy]-5-methoxybenzonitrile
CID 103568115
4-[5-(4-methoxyphenyl)pyrimidin-2-yl]oxybenzonitrile
CID 4226629
[3-(5-chloropyrimidin-2-yl)oxy-5-methoxyphenyl]methanamine
CID 103568226
3-[(3-amino-5-bromo-2-pyridinyl)oxy]-5-methoxybenzonitrile
CID 103566354
3-[(5-bromo-3-pyridinyl)methoxy]-5-methoxybenzonitrile
CID 103567139

Frequently Asked Questions

What is the IUPAC name of 3-[5-(hydroxymethyl)pyrimidin-2-yl]oxy-5-methoxybenzonitrile?
The IUPAC name of 3-[5-(hydroxymethyl)pyrimidin-2-yl]oxy-5-methoxybenzonitrile (CID 103567953) is 3-[5-(hydroxymethyl)pyrimidin-2-yl]oxy-5-methoxybenzonitrile.
What is the SMILES notation for 3-[5-(hydroxymethyl)pyrimidin-2-yl]oxy-5-methoxybenzonitrile?
The canonical SMILES for 3-[5-(hydroxymethyl)pyrimidin-2-yl]oxy-5-methoxybenzonitrile is COc1cc(C#N)cc(Oc2ncc(CO)cn2)c1.
What is the InChIKey of 3-[5-(hydroxymethyl)pyrimidin-2-yl]oxy-5-methoxybenzonitrile?
The InChIKey is SZMXQYSBTYGCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3/c1-18-11-2-9(5-14)3-12(4-11)19-13-15-6-10(8-17)7-16-13/h2-4,6-7,17H,8H2,1H3.
What are the key properties of 3-[5-(hydroxymethyl)pyrimidin-2-yl]oxy-5-methoxybenzonitrile?
3-[5-(hydroxymethyl)pyrimidin-2-yl]oxy-5-methoxybenzonitrile has a molecular weight of 257.25 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(hydroxymethyl)pyrimidin-2-yl]oxy-5-methoxybenzonitrile is sourced from PubChem (CID 103567953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).