[4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] butanoate

C17H20N2O4 — CID 1491156

IUPAC[4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] butanoate
SMILESCCCC(=O)Oc1ccc(-c2nccc(C(OC)OC)n2)cc1
InChIInChI=1S/C17H20N2O4/c1-4-5-15(20)23-13-8-6-12(7-9-13)16-18-11-10-14(19-16)17(21-2)22-3/h6-11,17H,4-5H2,1-3H3
InChIKeyDOMSDJKASAUZDT-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.14
Rot. Bonds7

About [4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] butanoate

[4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] butanoate (PubChem CID 1491156) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is [4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] butanoate.

Molecular Properties

Compound Name[4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] butanoate
PubChem CID1491156
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name[4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] butanoate
SMILESCCCC(=O)Oc1ccc(-c2nccc(C(OC)OC)n2)cc1
InChIInChI=1S/C17H20N2O4/c1-4-5-15(20)23-13-8-6-12(7-9-13)16-18-11-10-14(19-16)17(21-2)22-3/h6-11,17H,4-5H2,1-3H3
InChIKeyDOMSDJKASAUZDT-UHFFFAOYSA-N
XLogP3.14
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] butanoate?
The IUPAC name of [4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] butanoate (CID 1491156) is [4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] butanoate.
What is the SMILES notation for [4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] butanoate?
The canonical SMILES for [4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] butanoate is CCCC(=O)Oc1ccc(-c2nccc(C(OC)OC)n2)cc1.
What is the InChIKey of [4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] butanoate?
The InChIKey is DOMSDJKASAUZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-4-5-15(20)23-13-8-6-12(7-9-13)16-18-11-10-14(19-16)17(21-2)22-3/h6-11,17H,4-5H2,1-3H3.
What are the key properties of [4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] butanoate?
[4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] butanoate has a molecular weight of 316.36 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] butanoate is sourced from PubChem (CID 1491156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).