1-[2-(2-chloroanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid

C16H17ClN4O2 — CID 113194000

IUPAC1-[2-(2-chloroanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ccnc(Nc3ccccc3Cl)n2)CC1
InChIInChI=1S/C16H17ClN4O2/c17-12-3-1-2-4-13(12)19-16-18-8-5-14(20-16)21-9-6-11(7-10-21)15(22)23/h1-5,8,11H,6-7,9-10H2,(H,22,23)(H,18,19,20)
InChIKeyBNIOXEVWQLFEEG-UHFFFAOYSA-N
MW332.79 g/mol
LogP3.17
Rot. Bonds4

About 1-[2-(2-chloroanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid

1-[2-(2-chloroanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid (PubChem CID 113194000) has the molecular formula C16H17ClN4O2 and a molecular weight of 332.79 g/mol. Its IUPAC name is 1-[2-(2-chloroanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-chloroanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
PubChem CID113194000
Molecular FormulaC16H17ClN4O2
Molecular Weight332.79 g/mol
Exact Mass332.10
IUPAC Name1-[2-(2-chloroanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ccnc(Nc3ccccc3Cl)n2)CC1
InChIInChI=1S/C16H17ClN4O2/c17-12-3-1-2-4-13(12)19-16-18-8-5-14(20-16)21-9-6-11(7-10-21)15(22)23/h1-5,8,11H,6-7,9-10H2,(H,22,23)(H,18,19,20)
InChIKeyBNIOXEVWQLFEEG-UHFFFAOYSA-N
XLogP3.17
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(2-ethylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113193987
N-(2-chlorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine
CID 112898936
ethyl 4-[2-(2-chloroanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112897922
1-[2-(propan-2-ylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113193887
1-[2-(3-phenylpropylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113193957
methyl 4-chloro-3-[[4-(4-methylpiperidin-1-yl)pyrimidin-2-yl]amino]benzoate
CID 112885194
[2-(2-chloroanilino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109299236
1-[4-[2-(2-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112888867
N-(2-bromophenyl)-4-piperidin-1-ylpyrimidin-2-amine
CID 112884584
1-[2-(2-fluoroanilino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113194176
1-[2-(methylamino)pyrimidin-4-yl]piperidine-4-carboxamide
CID 80754186
ethyl 2-[(4-pyrrolidin-1-ylpyrimidin-2-yl)amino]benzoate
CID 112883979

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloroanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(2-chloroanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid (CID 113194000) is 1-[2-(2-chloroanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2-chloroanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(2-chloroanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2ccnc(Nc3ccccc3Cl)n2)CC1.
What is the InChIKey of 1-[2-(2-chloroanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid?
The InChIKey is BNIOXEVWQLFEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O2/c17-12-3-1-2-4-13(12)19-16-18-8-5-14(20-16)21-9-6-11(7-10-21)15(22)23/h1-5,8,11H,6-7,9-10H2,(H,22,23)(H,18,19,20).
What are the key properties of 1-[2-(2-chloroanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid?
1-[2-(2-chloroanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid has a molecular weight of 332.79 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloroanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 113194000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).