(3,5-dimethyl-1,2-oxazol-4-yl)-[4-[4-(3-methylphenoxy)pyrimidin-2-yl]piperazin-1-yl]methanone

C21H23N5O3 — CID 44586347

IUPAC(3,5-dimethyl-1,2-oxazol-4-yl)-[4-[4-(3-methylphenoxy)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCc1cccc(Oc2ccnc(N3CCN(C(=O)c4c(C)noc4C)CC3)n2)c1
InChIInChI=1S/C21H23N5O3/c1-14-5-4-6-17(13-14)28-18-7-8-22-21(23-18)26-11-9-25(10-12-26)20(27)19-15(2)24-29-16(19)3/h4-8,13H,9-12H2,1-3H3
InChIKeyFXLKLYROZMRKGU-UHFFFAOYSA-N
MW393.45 g/mol
LogP3.14
Rot. Bonds4

About (3,5-dimethyl-1,2-oxazol-4-yl)-[4-[4-(3-methylphenoxy)pyrimidin-2-yl]piperazin-1-yl]methanone

(3,5-dimethyl-1,2-oxazol-4-yl)-[4-[4-(3-methylphenoxy)pyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 44586347) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is (3,5-dimethyl-1,2-oxazol-4-yl)-[4-[4-(3-methylphenoxy)pyrimidin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dimethyl-1,2-oxazol-4-yl)-[4-[4-(3-methylphenoxy)pyrimidin-2-yl]piperazin-1-yl]methanone
PubChem CID44586347
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name(3,5-dimethyl-1,2-oxazol-4-yl)-[4-[4-(3-methylphenoxy)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCc1cccc(Oc2ccnc(N3CCN(C(=O)c4c(C)noc4C)CC3)n2)c1
InChIInChI=1S/C21H23N5O3/c1-14-5-4-6-17(13-14)28-18-7-8-22-21(23-18)26-11-9-25(10-12-26)20(27)19-15(2)24-29-16(19)3/h4-8,13H,9-12H2,1-3H3
InChIKeyFXLKLYROZMRKGU-UHFFFAOYSA-N
XLogP3.14
TPSA84.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)-[4-[4-(3-methylphenoxy)pyrimidin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)-[4-[4-(3-methylphenoxy)pyrimidin-2-yl]piperazin-1-yl]methanone (CID 44586347) is (3,5-dimethyl-1,2-oxazol-4-yl)-[4-[4-(3-methylphenoxy)pyrimidin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (3,5-dimethyl-1,2-oxazol-4-yl)-[4-[4-(3-methylphenoxy)pyrimidin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for (3,5-dimethyl-1,2-oxazol-4-yl)-[4-[4-(3-methylphenoxy)pyrimidin-2-yl]piperazin-1-yl]methanone is Cc1cccc(Oc2ccnc(N3CCN(C(=O)c4c(C)noc4C)CC3)n2)c1.
What is the InChIKey of (3,5-dimethyl-1,2-oxazol-4-yl)-[4-[4-(3-methylphenoxy)pyrimidin-2-yl]piperazin-1-yl]methanone?
The InChIKey is FXLKLYROZMRKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-14-5-4-6-17(13-14)28-18-7-8-22-21(23-18)26-11-9-25(10-12-26)20(27)19-15(2)24-29-16(19)3/h4-8,13H,9-12H2,1-3H3.
What are the key properties of (3,5-dimethyl-1,2-oxazol-4-yl)-[4-[4-(3-methylphenoxy)pyrimidin-2-yl]piperazin-1-yl]methanone?
(3,5-dimethyl-1,2-oxazol-4-yl)-[4-[4-(3-methylphenoxy)pyrimidin-2-yl]piperazin-1-yl]methanone has a molecular weight of 393.45 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1,2-oxazol-4-yl)-[4-[4-(3-methylphenoxy)pyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 44586347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).