4-[6-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,5-dimethyl-1,2-oxazole

C21H25N5O2 — CID 131901099

IUPAC4-[6-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1cccc(-c2cc(-c3c(C)noc3C)nc(N3CCN(C)CC3)n2)c1
InChIInChI=1S/C21H25N5O2/c1-14-20(15(2)28-24-14)19-13-18(16-6-5-7-17(12-16)27-4)22-21(23-19)26-10-8-25(3)9-11-26/h5-7,12-13H,8-11H2,1-4H3
InChIKeyGQPNVWJIHMDUFD-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.18
Rot. Bonds4

About 4-[6-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,5-dimethyl-1,2-oxazole

4-[6-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 131901099) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 4-[6-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[6-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID131901099
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name4-[6-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1cccc(-c2cc(-c3c(C)noc3C)nc(N3CCN(C)CC3)n2)c1
InChIInChI=1S/C21H25N5O2/c1-14-20(15(2)28-24-14)19-13-18(16-6-5-7-17(12-16)27-4)22-21(23-19)26-10-8-25(3)9-11-26/h5-7,12-13H,8-11H2,1-4H3
InChIKeyGQPNVWJIHMDUFD-UHFFFAOYSA-N
XLogP3.18
TPSA67.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[6-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,5-dimethyl-1,2-oxazole (CID 131901099) is 4-[6-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[6-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[6-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,5-dimethyl-1,2-oxazole is COc1cccc(-c2cc(-c3c(C)noc3C)nc(N3CCN(C)CC3)n2)c1.
What is the InChIKey of 4-[6-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is GQPNVWJIHMDUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-14-20(15(2)28-24-14)19-13-18(16-6-5-7-17(12-16)27-4)22-21(23-19)26-10-8-25(3)9-11-26/h5-7,12-13H,8-11H2,1-4H3.
What are the key properties of 4-[6-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,5-dimethyl-1,2-oxazole?
4-[6-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 379.46 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 131901099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).