4-[5-methyl-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]benzoic acid

C20H21N5O3 — CID 20955738

IUPAC4-[5-methyl-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]benzoic acid
SMILESCc1oc(-c2ccc(C(=O)O)cc2)nc1CN1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H21N5O3/c1-14-17(23-18(28-14)15-3-5-16(6-4-15)19(26)27)13-24-9-11-25(12-10-24)20-21-7-2-8-22-20/h2-8H,9-13H2,1H3,(H,26,27)
InChIKeyQQZHMNDZQJEYLX-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.46
Rot. Bonds5

About 4-[5-methyl-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]benzoic acid

4-[5-methyl-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]benzoic acid (PubChem CID 20955738) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is 4-[5-methyl-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-methyl-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]benzoic acid
PubChem CID20955738
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name4-[5-methyl-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]benzoic acid
SMILESCc1oc(-c2ccc(C(=O)O)cc2)nc1CN1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H21N5O3/c1-14-17(23-18(28-14)15-3-5-16(6-4-15)19(26)27)13-24-9-11-25(12-10-24)20-21-7-2-8-22-20/h2-8H,9-13H2,1H3,(H,26,27)
InChIKeyQQZHMNDZQJEYLX-UHFFFAOYSA-N
XLogP2.46
TPSA95.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]benzoic acid?
The IUPAC name of 4-[5-methyl-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]benzoic acid (CID 20955738) is 4-[5-methyl-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-methyl-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]benzoic acid?
The canonical SMILES for 4-[5-methyl-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]benzoic acid is Cc1oc(-c2ccc(C(=O)O)cc2)nc1CN1CCN(c2ncccn2)CC1.
What is the InChIKey of 4-[5-methyl-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]benzoic acid?
The InChIKey is QQZHMNDZQJEYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-14-17(23-18(28-14)15-3-5-16(6-4-15)19(26)27)13-24-9-11-25(12-10-24)20-21-7-2-8-22-20/h2-8H,9-13H2,1H3,(H,26,27).
What are the key properties of 4-[5-methyl-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]benzoic acid?
4-[5-methyl-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]benzoic acid has a molecular weight of 379.42 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]benzoic acid is sourced from PubChem (CID 20955738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).