2-[4-(2-acetamido-4-phenylbut-3-enyl)piperazin-1-yl]pyrimidine-5-carboxylic acid

C21H25N5O3 — CID 91225542

IUPAC2-[4-(2-acetamido-4-phenylbut-3-enyl)piperazin-1-yl]pyrimidine-5-carboxylic acid
SMILESCC(=O)NC(C=Cc1ccccc1)CN1CCN(c2ncc(C(=O)O)cn2)CC1
InChIInChI=1S/C21H25N5O3/c1-16(27)24-19(8-7-17-5-3-2-4-6-17)15-25-9-11-26(12-10-25)21-22-13-18(14-23-21)20(28)29/h2-8,13-14,19H,9-12,15H2,1H3,(H,24,27)(H,28,29)
InChIKeyMJLFWOGPVMCXQD-UHFFFAOYSA-N
MW395.46 g/mol
LogP1.51
Rot. Bonds7

About 2-[4-(2-acetamido-4-phenylbut-3-enyl)piperazin-1-yl]pyrimidine-5-carboxylic acid

2-[4-(2-acetamido-4-phenylbut-3-enyl)piperazin-1-yl]pyrimidine-5-carboxylic acid (PubChem CID 91225542) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-[4-(2-acetamido-4-phenylbut-3-enyl)piperazin-1-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-(2-acetamido-4-phenylbut-3-enyl)piperazin-1-yl]pyrimidine-5-carboxylic acid
PubChem CID91225542
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name2-[4-(2-acetamido-4-phenylbut-3-enyl)piperazin-1-yl]pyrimidine-5-carboxylic acid
SMILESCC(=O)NC(C=Cc1ccccc1)CN1CCN(c2ncc(C(=O)O)cn2)CC1
InChIInChI=1S/C21H25N5O3/c1-16(27)24-19(8-7-17-5-3-2-4-6-17)15-25-9-11-26(12-10-25)21-22-13-18(14-23-21)20(28)29/h2-8,13-14,19H,9-12,15H2,1H3,(H,24,27)(H,28,29)
InChIKeyMJLFWOGPVMCXQD-UHFFFAOYSA-N
XLogP1.51
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-acetamido-4-phenylbut-3-enyl)piperazin-1-yl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[4-(2-acetamido-4-phenylbut-3-enyl)piperazin-1-yl]pyrimidine-5-carboxylic acid (CID 91225542) is 2-[4-(2-acetamido-4-phenylbut-3-enyl)piperazin-1-yl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[4-(2-acetamido-4-phenylbut-3-enyl)piperazin-1-yl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[4-(2-acetamido-4-phenylbut-3-enyl)piperazin-1-yl]pyrimidine-5-carboxylic acid is CC(=O)NC(C=Cc1ccccc1)CN1CCN(c2ncc(C(=O)O)cn2)CC1.
What is the InChIKey of 2-[4-(2-acetamido-4-phenylbut-3-enyl)piperazin-1-yl]pyrimidine-5-carboxylic acid?
The InChIKey is MJLFWOGPVMCXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-16(27)24-19(8-7-17-5-3-2-4-6-17)15-25-9-11-26(12-10-25)21-22-13-18(14-23-21)20(28)29/h2-8,13-14,19H,9-12,15H2,1H3,(H,24,27)(H,28,29).
What are the key properties of 2-[4-(2-acetamido-4-phenylbut-3-enyl)piperazin-1-yl]pyrimidine-5-carboxylic acid?
2-[4-(2-acetamido-4-phenylbut-3-enyl)piperazin-1-yl]pyrimidine-5-carboxylic acid has a molecular weight of 395.46 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-acetamido-4-phenylbut-3-enyl)piperazin-1-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 91225542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).