1-(1H-imidazol-5-ylmethyl)-4-pyrimidin-2-ylpiperazine-2-carboxylic acid

C13H16N6O2 — CID 56872030

IUPAC1-(1H-imidazol-5-ylmethyl)-4-pyrimidin-2-ylpiperazine-2-carboxylic acid
SMILESO=C(O)C1CN(c2ncccn2)CCN1Cc1cnc[nH]1
InChIInChI=1S/C13H16N6O2/c20-12(21)11-8-19(13-15-2-1-3-16-13)5-4-18(11)7-10-6-14-9-17-10/h1-3,6,9,11H,4-5,7-8H2,(H,14,17)(H,20,21)
InChIKeyWCRKMQPNPXDTJB-UHFFFAOYSA-N
MW288.31 g/mol
LogP-0.02
Rot. Bonds4

About 1-(1H-imidazol-5-ylmethyl)-4-pyrimidin-2-ylpiperazine-2-carboxylic acid

1-(1H-imidazol-5-ylmethyl)-4-pyrimidin-2-ylpiperazine-2-carboxylic acid (PubChem CID 56872030) has the molecular formula C13H16N6O2 and a molecular weight of 288.31 g/mol. Its IUPAC name is 1-(1H-imidazol-5-ylmethyl)-4-pyrimidin-2-ylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-(1H-imidazol-5-ylmethyl)-4-pyrimidin-2-ylpiperazine-2-carboxylic acid
PubChem CID56872030
Molecular FormulaC13H16N6O2
Molecular Weight288.31 g/mol
Exact Mass288.13
IUPAC Name1-(1H-imidazol-5-ylmethyl)-4-pyrimidin-2-ylpiperazine-2-carboxylic acid
SMILESO=C(O)C1CN(c2ncccn2)CCN1Cc1cnc[nH]1
InChIInChI=1S/C13H16N6O2/c20-12(21)11-8-19(13-15-2-1-3-16-13)5-4-18(11)7-10-6-14-9-17-10/h1-3,6,9,11H,4-5,7-8H2,(H,14,17)(H,20,21)
InChIKeyWCRKMQPNPXDTJB-UHFFFAOYSA-N
XLogP-0.02
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(1H-imidazol-5-ylmethyl)-4-pyrimidin-2-ylpiperazine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Pyrimidin-2-yl-1h-imidazole-4-carboxylic acid
CID 62250256
1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid
CID 56866095
4-(Pyrimidin-2-yl)piperazine-2-carboxylic acid
CID 58735966
1-Pyrimidin-2-ylpiperazine-2-carboxylic acid
CID 65632105
1-Pyrimidin-4-ylpiperazine-2-carboxylic acid
CID 65645657
1H-imidazole;pyrimidine-2-carboxylic acid
CID 67205002
(2S)-2-amino-3-[bis(pyrimidin-2-ylmethyl)amino]propanoic acid
CID 89765666
2-Amino-3-[bis(pyrimidin-2-ylmethyl)amino]propanoic acid
CID 89765667
4-(5-Azidopyrimidin-2-yl)piperazine-2-carboxylic acid
CID 135372543
1-Pyrimidin-5-ylimidazolidine-4-carboxylic acid
CID 142782746
1-Pyrimidin-2-ylimidazolidine-4-carboxylic acid
CID 142782757
2-[4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]pyrimidine
CID 174330494

Frequently Asked Questions

What is the IUPAC name of 1-(1H-imidazol-5-ylmethyl)-4-pyrimidin-2-ylpiperazine-2-carboxylic acid?
The IUPAC name of 1-(1H-imidazol-5-ylmethyl)-4-pyrimidin-2-ylpiperazine-2-carboxylic acid (CID 56872030) is 1-(1H-imidazol-5-ylmethyl)-4-pyrimidin-2-ylpiperazine-2-carboxylic acid.
What is the SMILES notation for 1-(1H-imidazol-5-ylmethyl)-4-pyrimidin-2-ylpiperazine-2-carboxylic acid?
The canonical SMILES for 1-(1H-imidazol-5-ylmethyl)-4-pyrimidin-2-ylpiperazine-2-carboxylic acid is O=C(O)C1CN(c2ncccn2)CCN1Cc1cnc[nH]1.
What is the InChIKey of 1-(1H-imidazol-5-ylmethyl)-4-pyrimidin-2-ylpiperazine-2-carboxylic acid?
The InChIKey is WCRKMQPNPXDTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O2/c20-12(21)11-8-19(13-15-2-1-3-16-13)5-4-18(11)7-10-6-14-9-17-10/h1-3,6,9,11H,4-5,7-8H2,(H,14,17)(H,20,21).
What are the key properties of 1-(1H-imidazol-5-ylmethyl)-4-pyrimidin-2-ylpiperazine-2-carboxylic acid?
1-(1H-imidazol-5-ylmethyl)-4-pyrimidin-2-ylpiperazine-2-carboxylic acid has a molecular weight of 288.31 g/mol, XLogP of -0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-imidazol-5-ylmethyl)-4-pyrimidin-2-ylpiperazine-2-carboxylic acid is sourced from PubChem (CID 56872030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).