4-[(3S)-1-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperidin-3-yl]benzoic acid

C20H23N3O4 — CID 136804322

IUPAC4-[(3S)-1-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperidin-3-yl]benzoic acid
SMILESCc1nc(C)c(CC(=O)N2CCC[C@@H](c3ccc(C(=O)O)cc3)C2)c(=O)[nH]1
InChIInChI=1S/C20H23N3O4/c1-12-17(19(25)22-13(2)21-12)10-18(24)23-9-3-4-16(11-23)14-5-7-15(8-6-14)20(26)27/h5-8,16H,3-4,9-11H2,1-2H3,(H,26,27)(H,21,22,25)/t16-/m1/s1
InChIKeyTXQRKVPMXCYQHE-MRXNPFEDSA-N
MW369.42 g/mol
LogP2.03
Rot. Bonds4

About 4-[(3S)-1-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperidin-3-yl]benzoic acid

4-[(3S)-1-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperidin-3-yl]benzoic acid (PubChem CID 136804322) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is 4-[(3S)-1-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3S)-1-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperidin-3-yl]benzoic acid
PubChem CID136804322
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name4-[(3S)-1-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperidin-3-yl]benzoic acid
SMILESCc1nc(C)c(CC(=O)N2CCC[C@@H](c3ccc(C(=O)O)cc3)C2)c(=O)[nH]1
InChIInChI=1S/C20H23N3O4/c1-12-17(19(25)22-13(2)21-12)10-18(24)23-9-3-4-16(11-23)14-5-7-15(8-6-14)20(26)27/h5-8,16H,3-4,9-11H2,1-2H3,(H,26,27)(H,21,22,25)/t16-/m1/s1
InChIKeyTXQRKVPMXCYQHE-MRXNPFEDSA-N
XLogP2.03
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-1-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperidin-3-yl]benzoic acid?
The IUPAC name of 4-[(3S)-1-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperidin-3-yl]benzoic acid (CID 136804322) is 4-[(3S)-1-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[(3S)-1-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperidin-3-yl]benzoic acid?
The canonical SMILES for 4-[(3S)-1-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperidin-3-yl]benzoic acid is Cc1nc(C)c(CC(=O)N2CCC[C@@H](c3ccc(C(=O)O)cc3)C2)c(=O)[nH]1.
What is the InChIKey of 4-[(3S)-1-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperidin-3-yl]benzoic acid?
The InChIKey is TXQRKVPMXCYQHE-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-12-17(19(25)22-13(2)21-12)10-18(24)23-9-3-4-16(11-23)14-5-7-15(8-6-14)20(26)27/h5-8,16H,3-4,9-11H2,1-2H3,(H,26,27)(H,21,22,25)/t16-/m1/s1.
What are the key properties of 4-[(3S)-1-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperidin-3-yl]benzoic acid?
4-[(3S)-1-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperidin-3-yl]benzoic acid has a molecular weight of 369.42 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-1-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperidin-3-yl]benzoic acid is sourced from PubChem (CID 136804322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).