3,4-diethoxy-N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]benzamide

C22H27N5O4 — CID 135551667

IUPAC3,4-diethoxy-N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]benzamide
SMILESCCOc1ccc(C(=O)Nc2cc(C)nn2-c2nc(C)c(CC)c(=O)[nH]2)cc1OCC
InChIInChI=1S/C22H27N5O4/c1-6-16-14(5)23-22(25-21(16)29)27-19(11-13(4)26-27)24-20(28)15-9-10-17(30-7-2)18(12-15)31-8-3/h9-12H,6-8H2,1-5H3,(H,24,28)(H,23,25,29)
InChIKeyVVRUJBBSZPTUSI-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.18
Rot. Bonds8

About 3,4-diethoxy-N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]benzamide

3,4-diethoxy-N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]benzamide (PubChem CID 135551667) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is 3,4-diethoxy-N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]benzamide.

Molecular Properties

Compound Name3,4-diethoxy-N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]benzamide
PubChem CID135551667
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Name3,4-diethoxy-N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]benzamide
SMILESCCOc1ccc(C(=O)Nc2cc(C)nn2-c2nc(C)c(CC)c(=O)[nH]2)cc1OCC
InChIInChI=1S/C22H27N5O4/c1-6-16-14(5)23-22(25-21(16)29)27-19(11-13(4)26-27)24-20(28)15-9-10-17(30-7-2)18(12-15)31-8-3/h9-12H,6-8H2,1-5H3,(H,24,28)(H,23,25,29)
InChIKeyVVRUJBBSZPTUSI-UHFFFAOYSA-N
XLogP3.18
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,4-diethoxy-N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]benzamide?
The IUPAC name of 3,4-diethoxy-N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]benzamide (CID 135551667) is 3,4-diethoxy-N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]benzamide.
What is the SMILES notation for 3,4-diethoxy-N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]benzamide?
The canonical SMILES for 3,4-diethoxy-N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]benzamide is CCOc1ccc(C(=O)Nc2cc(C)nn2-c2nc(C)c(CC)c(=O)[nH]2)cc1OCC.
What is the InChIKey of 3,4-diethoxy-N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]benzamide?
The InChIKey is VVRUJBBSZPTUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4/c1-6-16-14(5)23-22(25-21(16)29)27-19(11-13(4)26-27)24-20(28)15-9-10-17(30-7-2)18(12-15)31-8-3/h9-12H,6-8H2,1-5H3,(H,24,28)(H,23,25,29).
What are the key properties of 3,4-diethoxy-N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]benzamide?
3,4-diethoxy-N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]benzamide has a molecular weight of 425.49 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethoxy-N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]benzamide is sourced from PubChem (CID 135551667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).