1-[4-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one

C21H26N6O2 — CID 16670130

IUPAC1-[4-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
SMILESCc1cc(-c2cnc(C)nc2C2CCN(C(=O)CCn3nccc3C)CC2)on1
InChIInChI=1S/C21H26N6O2/c1-14-12-19(29-25-14)18-13-22-16(3)24-21(18)17-5-9-26(10-6-17)20(28)7-11-27-15(2)4-8-23-27/h4,8,12-13,17H,5-7,9-11H2,1-3H3
InChIKeyBCPISPFJTQDAGF-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.05
Rot. Bonds5

About 1-[4-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one

1-[4-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one (PubChem CID 16670130) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 1-[4-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
PubChem CID16670130
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name1-[4-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
SMILESCc1cc(-c2cnc(C)nc2C2CCN(C(=O)CCn3nccc3C)CC2)on1
InChIInChI=1S/C21H26N6O2/c1-14-12-19(29-25-14)18-13-22-16(3)24-21(18)17-5-9-26(10-6-17)20(28)7-11-27-15(2)4-8-23-27/h4,8,12-13,17H,5-7,9-11H2,1-3H3
InChIKeyBCPISPFJTQDAGF-UHFFFAOYSA-N
XLogP3.05
TPSA89.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[4-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one (CID 16670130) is 1-[4-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[4-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[4-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one is Cc1cc(-c2cnc(C)nc2C2CCN(C(=O)CCn3nccc3C)CC2)on1.
What is the InChIKey of 1-[4-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one?
The InChIKey is BCPISPFJTQDAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-14-12-19(29-25-14)18-13-22-16(3)24-21(18)17-5-9-26(10-6-17)20(28)7-11-27-15(2)4-8-23-27/h4,8,12-13,17H,5-7,9-11H2,1-3H3.
What are the key properties of 1-[4-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one?
1-[4-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one has a molecular weight of 394.48 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 16670130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).