2-methyl-N-[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1-benzofuran-3-yl]propanamide

C21H23N5O3 — CID 20926108

IUPAC2-methyl-N-[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1-benzofuran-3-yl]propanamide
SMILESCC(C)C(=O)Nc1c(C(=O)N2CCN(c3ncccn3)CC2)oc2ccccc12
InChIInChI=1S/C21H23N5O3/c1-14(2)19(27)24-17-15-6-3-4-7-16(15)29-18(17)20(28)25-10-12-26(13-11-25)21-22-8-5-9-23-21/h3-9,14H,10-13H2,1-2H3,(H,24,27)
InChIKeyICKLMFKWGOSGBI-UHFFFAOYSA-N
MW393.45 g/mol
LogP2.78
Rot. Bonds4

About 2-methyl-N-[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1-benzofuran-3-yl]propanamide

2-methyl-N-[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1-benzofuran-3-yl]propanamide (PubChem CID 20926108) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 2-methyl-N-[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1-benzofuran-3-yl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1-benzofuran-3-yl]propanamide
PubChem CID20926108
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name2-methyl-N-[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1-benzofuran-3-yl]propanamide
SMILESCC(C)C(=O)Nc1c(C(=O)N2CCN(c3ncccn3)CC2)oc2ccccc12
InChIInChI=1S/C21H23N5O3/c1-14(2)19(27)24-17-15-6-3-4-7-16(15)29-18(17)20(28)25-10-12-26(13-11-25)21-22-8-5-9-23-21/h3-9,14H,10-13H2,1-2H3,(H,24,27)
InChIKeyICKLMFKWGOSGBI-UHFFFAOYSA-N
XLogP2.78
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1-benzofuran-3-yl]propanamide?
The IUPAC name of 2-methyl-N-[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1-benzofuran-3-yl]propanamide (CID 20926108) is 2-methyl-N-[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1-benzofuran-3-yl]propanamide.
What is the SMILES notation for 2-methyl-N-[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1-benzofuran-3-yl]propanamide?
The canonical SMILES for 2-methyl-N-[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1-benzofuran-3-yl]propanamide is CC(C)C(=O)Nc1c(C(=O)N2CCN(c3ncccn3)CC2)oc2ccccc12.
What is the InChIKey of 2-methyl-N-[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1-benzofuran-3-yl]propanamide?
The InChIKey is ICKLMFKWGOSGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-14(2)19(27)24-17-15-6-3-4-7-16(15)29-18(17)20(28)25-10-12-26(13-11-25)21-22-8-5-9-23-21/h3-9,14H,10-13H2,1-2H3,(H,24,27).
What are the key properties of 2-methyl-N-[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1-benzofuran-3-yl]propanamide?
2-methyl-N-[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1-benzofuran-3-yl]propanamide has a molecular weight of 393.45 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1-benzofuran-3-yl]propanamide is sourced from PubChem (CID 20926108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).