3,5-diethoxy-N-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]benzamide

C25H25N5O4 — CID 23649380

IUPAC3,5-diethoxy-N-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]benzamide
SMILESCCOc1cc(OCC)cc(C(=O)Nc2cccc(Oc3cc(-c4cnn(C)c4)ncn3)c2)c1
InChIInChI=1S/C25H25N5O4/c1-4-32-21-9-17(10-22(12-21)33-5-2)25(31)29-19-7-6-8-20(11-19)34-24-13-23(26-16-27-24)18-14-28-30(3)15-18/h6-16H,4-5H2,1-3H3,(H,29,31)
InChIKeyVQEIAEVHRKSHJD-UHFFFAOYSA-N
MW459.51 g/mol
LogP4.72
Rot. Bonds9

About 3,5-diethoxy-N-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]benzamide

3,5-diethoxy-N-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]benzamide (PubChem CID 23649380) has the molecular formula C25H25N5O4 and a molecular weight of 459.51 g/mol. Its IUPAC name is 3,5-diethoxy-N-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]benzamide.

Molecular Properties

Compound Name3,5-diethoxy-N-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]benzamide
PubChem CID23649380
Molecular FormulaC25H25N5O4
Molecular Weight459.51 g/mol
Exact Mass459.19
IUPAC Name3,5-diethoxy-N-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]benzamide
SMILESCCOc1cc(OCC)cc(C(=O)Nc2cccc(Oc3cc(-c4cnn(C)c4)ncn3)c2)c1
InChIInChI=1S/C25H25N5O4/c1-4-32-21-9-17(10-22(12-21)33-5-2)25(31)29-19-7-6-8-20(11-19)34-24-13-23(26-16-27-24)18-14-28-30(3)15-18/h6-16H,4-5H2,1-3H3,(H,29,31)
InChIKeyVQEIAEVHRKSHJD-UHFFFAOYSA-N
XLogP4.72
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3,5-diethoxy-N-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]benzamide?
The IUPAC name of 3,5-diethoxy-N-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]benzamide (CID 23649380) is 3,5-diethoxy-N-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]benzamide.
What is the SMILES notation for 3,5-diethoxy-N-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]benzamide?
The canonical SMILES for 3,5-diethoxy-N-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]benzamide is CCOc1cc(OCC)cc(C(=O)Nc2cccc(Oc3cc(-c4cnn(C)c4)ncn3)c2)c1.
What is the InChIKey of 3,5-diethoxy-N-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]benzamide?
The InChIKey is VQEIAEVHRKSHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4/c1-4-32-21-9-17(10-22(12-21)33-5-2)25(31)29-19-7-6-8-20(11-19)34-24-13-23(26-16-27-24)18-14-28-30(3)15-18/h6-16H,4-5H2,1-3H3,(H,29,31).
What are the key properties of 3,5-diethoxy-N-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]benzamide?
3,5-diethoxy-N-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]benzamide has a molecular weight of 459.51 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diethoxy-N-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]benzamide is sourced from PubChem (CID 23649380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).