4-[2-[(6-cyclopropyl-2-phenylpyrimidine-4-carbonyl)amino]acetyl]piperazine-1-carboxylic acid

C21H23N5O4 — CID 174541833

IUPAC4-[2-[(6-cyclopropyl-2-phenylpyrimidine-4-carbonyl)amino]acetyl]piperazine-1-carboxylic acid
SMILESO=C(NCC(=O)N1CCN(C(=O)O)CC1)c1cc(C2CC2)nc(-c2ccccc2)n1
InChIInChI=1S/C21H23N5O4/c27-18(25-8-10-26(11-9-25)21(29)30)13-22-20(28)17-12-16(14-6-7-14)23-19(24-17)15-4-2-1-3-5-15/h1-5,12,14H,6-11,13H2,(H,22,28)(H,29,30)
InChIKeyRJXFIQTUEIEUNI-UHFFFAOYSA-N
MW409.45 g/mol
LogP1.57
Rot. Bonds5

About 4-[2-[(6-cyclopropyl-2-phenylpyrimidine-4-carbonyl)amino]acetyl]piperazine-1-carboxylic acid

4-[2-[(6-cyclopropyl-2-phenylpyrimidine-4-carbonyl)amino]acetyl]piperazine-1-carboxylic acid (PubChem CID 174541833) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is 4-[2-[(6-cyclopropyl-2-phenylpyrimidine-4-carbonyl)amino]acetyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[(6-cyclopropyl-2-phenylpyrimidine-4-carbonyl)amino]acetyl]piperazine-1-carboxylic acid
PubChem CID174541833
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Name4-[2-[(6-cyclopropyl-2-phenylpyrimidine-4-carbonyl)amino]acetyl]piperazine-1-carboxylic acid
SMILESO=C(NCC(=O)N1CCN(C(=O)O)CC1)c1cc(C2CC2)nc(-c2ccccc2)n1
InChIInChI=1S/C21H23N5O4/c27-18(25-8-10-26(11-9-25)21(29)30)13-22-20(28)17-12-16(14-6-7-14)23-19(24-17)15-4-2-1-3-5-15/h1-5,12,14H,6-11,13H2,(H,22,28)(H,29,30)
InChIKeyRJXFIQTUEIEUNI-UHFFFAOYSA-N
XLogP1.57
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[2-[(4,6-diphenylpyridine-2-carbonyl)amino]acetyl]piperazine-1-carboxylate
CID 46233357
butyl 4-[2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]acetyl]piperazine-1-carboxylate
CID 87120265
2-[(2S)-4-carboxy-2-[(6-cyclopropyl-2-phenylpyrimidine-4-carbonyl)amino]butanoyl]piperazine-1-carboxylic acid
CID 157414288
N-benzyl-6-(cyclopropylamino)-2-phenylpyrimidine-4-carboxamide
CID 112851716
N-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-4-phenylbenzamide
CID 25166103
N-[2-oxo-2-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]ethyl]benzamide
CID 90492929
N-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]benzamide
CID 2560876
1-[2-[(4-phenylbenzoyl)amino]acetyl]piperidine-4-carboxamide
CID 36929560
1-[2-(pyridine-2-carbonylamino)acetyl]piperidine-4-carboxylic acid
CID 119349505
N-(2-oxo-2-pyrrolidin-1-ylethyl)-2-phenylquinoline-4-carboxamide
CID 46700452
N-[2-(4-cyclohexyloxypiperidin-1-yl)-2-oxoethyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 86876644
N-(3-methylbutyl)-6-(4-methylpiperidin-1-yl)-2-phenylpyrimidine-4-carboxamide
CID 112853038

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(6-cyclopropyl-2-phenylpyrimidine-4-carbonyl)amino]acetyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[2-[(6-cyclopropyl-2-phenylpyrimidine-4-carbonyl)amino]acetyl]piperazine-1-carboxylic acid (CID 174541833) is 4-[2-[(6-cyclopropyl-2-phenylpyrimidine-4-carbonyl)amino]acetyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[2-[(6-cyclopropyl-2-phenylpyrimidine-4-carbonyl)amino]acetyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[2-[(6-cyclopropyl-2-phenylpyrimidine-4-carbonyl)amino]acetyl]piperazine-1-carboxylic acid is O=C(NCC(=O)N1CCN(C(=O)O)CC1)c1cc(C2CC2)nc(-c2ccccc2)n1.
What is the InChIKey of 4-[2-[(6-cyclopropyl-2-phenylpyrimidine-4-carbonyl)amino]acetyl]piperazine-1-carboxylic acid?
The InChIKey is RJXFIQTUEIEUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4/c27-18(25-8-10-26(11-9-25)21(29)30)13-22-20(28)17-12-16(14-6-7-14)23-19(24-17)15-4-2-1-3-5-15/h1-5,12,14H,6-11,13H2,(H,22,28)(H,29,30).
What are the key properties of 4-[2-[(6-cyclopropyl-2-phenylpyrimidine-4-carbonyl)amino]acetyl]piperazine-1-carboxylic acid?
4-[2-[(6-cyclopropyl-2-phenylpyrimidine-4-carbonyl)amino]acetyl]piperazine-1-carboxylic acid has a molecular weight of 409.45 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(6-cyclopropyl-2-phenylpyrimidine-4-carbonyl)amino]acetyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 174541833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).