[4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]azepan-1-yl]-(1-methylpyrazol-3-yl)methanone

C21H26N6O2 — CID 110129286

IUPAC[4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]azepan-1-yl]-(1-methylpyrazol-3-yl)methanone
SMILESCc1noc(C)c1-c1cc(CC2CCCN(C(=O)c3ccn(C)n3)CC2)ncn1
InChIInChI=1S/C21H26N6O2/c1-14-20(15(2)29-25-14)19-12-17(22-13-23-19)11-16-5-4-8-27(10-6-16)21(28)18-7-9-26(3)24-18/h7,9,12-13,16H,4-6,8,10-11H2,1-3H3
InChIKeyHFVJEYLJZDOFSK-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.97
Rot. Bonds4

About [4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]azepan-1-yl]-(1-methylpyrazol-3-yl)methanone

[4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]azepan-1-yl]-(1-methylpyrazol-3-yl)methanone (PubChem CID 110129286) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is [4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]azepan-1-yl]-(1-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]azepan-1-yl]-(1-methylpyrazol-3-yl)methanone
PubChem CID110129286
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name[4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]azepan-1-yl]-(1-methylpyrazol-3-yl)methanone
SMILESCc1noc(C)c1-c1cc(CC2CCCN(C(=O)c3ccn(C)n3)CC2)ncn1
InChIInChI=1S/C21H26N6O2/c1-14-20(15(2)29-25-14)19-12-17(22-13-23-19)11-16-5-4-8-27(10-6-16)21(28)18-7-9-26(3)24-18/h7,9,12-13,16H,4-6,8,10-11H2,1-3H3
InChIKeyHFVJEYLJZDOFSK-UHFFFAOYSA-N
XLogP2.97
TPSA89.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]azepan-1-yl]-pyrimidin-4-ylmethanone
CID 110135483
[(4R)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]azepan-1-yl]-pyridazin-3-ylmethanone
CID 125004119
[4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]-(4-hydroxyphenyl)methanone
CID 110129472
[3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 110129119
[3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 110129347
[(3S)-3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]-(2-methylpyrimidin-5-yl)methanone
CID 124988744
2-amino-1-[(3R)-3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]ethanone
CID 124990596
[3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]-pyrimidin-5-ylmethanone
CID 110129186
3-[4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]propanamide
CID 175656733
[(3R)-3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 124989034
[3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 110129263
[(3S)-3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 124941515

Frequently Asked Questions

What is the IUPAC name of [4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]azepan-1-yl]-(1-methylpyrazol-3-yl)methanone?
The IUPAC name of [4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]azepan-1-yl]-(1-methylpyrazol-3-yl)methanone (CID 110129286) is [4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]azepan-1-yl]-(1-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]azepan-1-yl]-(1-methylpyrazol-3-yl)methanone?
The canonical SMILES for [4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]azepan-1-yl]-(1-methylpyrazol-3-yl)methanone is Cc1noc(C)c1-c1cc(CC2CCCN(C(=O)c3ccn(C)n3)CC2)ncn1.
What is the InChIKey of [4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]azepan-1-yl]-(1-methylpyrazol-3-yl)methanone?
The InChIKey is HFVJEYLJZDOFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-14-20(15(2)29-25-14)19-12-17(22-13-23-19)11-16-5-4-8-27(10-6-16)21(28)18-7-9-26(3)24-18/h7,9,12-13,16H,4-6,8,10-11H2,1-3H3.
What are the key properties of [4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]azepan-1-yl]-(1-methylpyrazol-3-yl)methanone?
[4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]azepan-1-yl]-(1-methylpyrazol-3-yl)methanone has a molecular weight of 394.48 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]azepan-1-yl]-(1-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 110129286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).