3,4,5-triethoxy-N-pyrimidin-2-ylbenzamide

C17H21N3O4 — CID 771150

IUPAC3,4,5-triethoxy-N-pyrimidin-2-ylbenzamide
SMILESCCOc1cc(C(=O)Nc2ncccn2)cc(OCC)c1OCC
InChIInChI=1S/C17H21N3O4/c1-4-22-13-10-12(11-14(23-5-2)15(13)24-6-3)16(21)20-17-18-8-7-9-19-17/h7-11H,4-6H2,1-3H3,(H,18,19,20,21)
InChIKeyXXDYLJNEKVJCMR-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.92
Rot. Bonds8

About 3,4,5-triethoxy-N-pyrimidin-2-ylbenzamide

3,4,5-triethoxy-N-pyrimidin-2-ylbenzamide (PubChem CID 771150) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 3,4,5-triethoxy-N-pyrimidin-2-ylbenzamide.

Molecular Properties

Compound Name3,4,5-triethoxy-N-pyrimidin-2-ylbenzamide
PubChem CID771150
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name3,4,5-triethoxy-N-pyrimidin-2-ylbenzamide
SMILESCCOc1cc(C(=O)Nc2ncccn2)cc(OCC)c1OCC
InChIInChI=1S/C17H21N3O4/c1-4-22-13-10-12(11-14(23-5-2)15(13)24-6-3)16(21)20-17-18-8-7-9-19-17/h7-11H,4-6H2,1-3H3,(H,18,19,20,21)
InChIKeyXXDYLJNEKVJCMR-UHFFFAOYSA-N
XLogP2.92
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-triethoxy-N-pyrimidin-2-ylbenzamide?
The IUPAC name of 3,4,5-triethoxy-N-pyrimidin-2-ylbenzamide (CID 771150) is 3,4,5-triethoxy-N-pyrimidin-2-ylbenzamide.
What is the SMILES notation for 3,4,5-triethoxy-N-pyrimidin-2-ylbenzamide?
The canonical SMILES for 3,4,5-triethoxy-N-pyrimidin-2-ylbenzamide is CCOc1cc(C(=O)Nc2ncccn2)cc(OCC)c1OCC.
What is the InChIKey of 3,4,5-triethoxy-N-pyrimidin-2-ylbenzamide?
The InChIKey is XXDYLJNEKVJCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-4-22-13-10-12(11-14(23-5-2)15(13)24-6-3)16(21)20-17-18-8-7-9-19-17/h7-11H,4-6H2,1-3H3,(H,18,19,20,21).
What are the key properties of 3,4,5-triethoxy-N-pyrimidin-2-ylbenzamide?
3,4,5-triethoxy-N-pyrimidin-2-ylbenzamide has a molecular weight of 331.37 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-triethoxy-N-pyrimidin-2-ylbenzamide is sourced from PubChem (CID 771150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).