2-[4-[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]acetic acid

C17H19ClN4O2 — CID 56768572

IUPAC2-[4-[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]acetic acid
SMILESCc1cc(N2CCN(CC(=O)O)CC2)nc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C17H19ClN4O2/c1-12-10-15(22-8-6-21(7-9-22)11-16(23)24)20-17(19-12)13-2-4-14(18)5-3-13/h2-5,10H,6-9,11H2,1H3,(H,23,24)
InChIKeyKDBOKTMDJXMFGC-UHFFFAOYSA-N
MW346.82 g/mol
LogP2.31
Rot. Bonds4

About 2-[4-[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]acetic acid

2-[4-[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]acetic acid (PubChem CID 56768572) has the molecular formula C17H19ClN4O2 and a molecular weight of 346.82 g/mol. Its IUPAC name is 2-[4-[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]acetic acid
PubChem CID56768572
Molecular FormulaC17H19ClN4O2
Molecular Weight346.82 g/mol
Exact Mass346.12
IUPAC Name2-[4-[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]acetic acid
SMILESCc1cc(N2CCN(CC(=O)O)CC2)nc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C17H19ClN4O2/c1-12-10-15(22-8-6-21(7-9-22)11-16(23)24)20-17(19-12)13-2-4-14(18)5-3-13/h2-5,10H,6-9,11H2,1H3,(H,23,24)
InChIKeyKDBOKTMDJXMFGC-UHFFFAOYSA-N
XLogP2.31
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperazin-1-yl]acetic acid
CID 56768554
2-[4-[6-ethyl-2-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]acetic acid
CID 56768570
2-[4-[5-(4-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]acetic acid
CID 129074866
2-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]acetic acid
CID 55118911
4-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-6-methyl-2-phenylpyrimidine
CID 3228644
2-[4-[6-(methoxymethyl)-2-pyridin-4-ylpyrimidin-4-yl]piperazin-1-yl]acetic acid
CID 56768552
N-(3-chlorophenyl)-4-[6-methyl-2-(4-methylphenyl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 42802773
1-[2-(4-chlorophenyl)-6-ethylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 56767841
1-[6-methyl-2-(4-methylphenyl)pyrimidin-4-yl]piperidin-4-one
CID 56767299
2-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]acetic acid
CID 82166224
[4-[6-methyl-2-(4-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 42802499
(3-chlorophenyl)-[4-[6-methyl-2-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42802457

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]acetic acid (CID 56768572) is 2-[4-[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]acetic acid is Cc1cc(N2CCN(CC(=O)O)CC2)nc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[4-[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]acetic acid?
The InChIKey is KDBOKTMDJXMFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O2/c1-12-10-15(22-8-6-21(7-9-22)11-16(23)24)20-17(19-12)13-2-4-14(18)5-3-13/h2-5,10H,6-9,11H2,1H3,(H,23,24).
What are the key properties of 2-[4-[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]acetic acid?
2-[4-[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]acetic acid has a molecular weight of 346.82 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 56768572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).