1-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid

C22H29N5O2 — CID 113192731

IUPAC1-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESCc1cccc(N2CCN(c3cc(N4CCC(C(=O)O)CC4)ncn3)CC2)c1C
InChIInChI=1S/C22H29N5O2/c1-16-4-3-5-19(17(16)2)25-10-12-27(13-11-25)21-14-20(23-15-24-21)26-8-6-18(7-9-26)22(28)29/h3-5,14-15,18H,6-13H2,1-2H3,(H,28,29)
InChIKeyYGTPNPQRFHWGPT-UHFFFAOYSA-N
MW395.51 g/mol
LogP2.72
Rot. Bonds4

About 1-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid

1-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid (PubChem CID 113192731) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 1-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid
PubChem CID113192731
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name1-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESCc1cccc(N2CCN(c3cc(N4CCC(C(=O)O)CC4)ncn3)CC2)c1C
InChIInChI=1S/C22H29N5O2/c1-16-4-3-5-19(17(16)2)25-10-12-27(13-11-25)21-14-20(23-15-24-21)26-8-6-18(7-9-26)22(28)29/h3-5,14-15,18H,6-13H2,1-2H3,(H,28,29)
InChIKeyYGTPNPQRFHWGPT-UHFFFAOYSA-N
XLogP2.72
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone
CID 90600565
4-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112858244
1-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 164929662
3-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]cyclobutan-1-ol
CID 91788147
6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-methylpropyl)pyrimidine-4-carboxamide
CID 109340442
6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-methoxyethyl)pyrimidine-4-carboxamide
CID 109342971
1-(6-aminopyrimidin-4-yl)piperidine-4-carboxylic acid
CID 170957533
1-[6-(difluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 126849074
1-[6-(3,4-dimethylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113192759
1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoacetyl]piperidine-4-carboxamide
CID 108532094
1-[6-(2,5-dimethylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113192758
1-[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 120963862

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid (CID 113192731) is 1-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid is Cc1cccc(N2CCN(c3cc(N4CCC(C(=O)O)CC4)ncn3)CC2)c1C.
What is the InChIKey of 1-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid?
The InChIKey is YGTPNPQRFHWGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-16-4-3-5-19(17(16)2)25-10-12-27(13-11-25)21-14-20(23-15-24-21)26-8-6-18(7-9-26)22(28)29/h3-5,14-15,18H,6-13H2,1-2H3,(H,28,29).
What are the key properties of 1-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid?
1-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid has a molecular weight of 395.51 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 113192731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).