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

C21H24N6O2 — CID 110135483

IUPAC[4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]azepan-1-yl]-pyrimidin-4-ylmethanone
SMILESCc1noc(C)c1-c1cc(CC2CCCN(C(=O)c3ccncn3)CC2)ncn1
InChIInChI=1S/C21H24N6O2/c1-14-20(15(2)29-26-14)19-11-17(23-13-25-19)10-16-4-3-8-27(9-6-16)21(28)18-5-7-22-12-24-18/h5,7,11-13,16H,3-4,6,8-10H2,1-2H3
InChIKeyMXEWVKKHZPMPCF-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.02
Rot. Bonds4

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

[4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]azepan-1-yl]-pyrimidin-4-ylmethanone (PubChem CID 110135483) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is [4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]azepan-1-yl]-pyrimidin-4-ylmethanone.

Molecular Properties

Compound Name[4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]azepan-1-yl]-pyrimidin-4-ylmethanone
PubChem CID110135483
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC Name[4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]azepan-1-yl]-pyrimidin-4-ylmethanone
SMILESCc1noc(C)c1-c1cc(CC2CCCN(C(=O)c3ccncn3)CC2)ncn1
InChIInChI=1S/C21H24N6O2/c1-14-20(15(2)29-26-14)19-11-17(23-13-25-19)10-16-4-3-8-27(9-6-16)21(28)18-5-7-22-12-24-18/h5,7,11-13,16H,3-4,6,8-10H2,1-2H3
InChIKeyMXEWVKKHZPMPCF-UHFFFAOYSA-N
XLogP3.02
TPSA97.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]azepan-1-yl]-pyrimidin-4-ylmethanone with MolForge

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Related Compounds

[(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]azepan-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 110129286
[3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 110129119
[4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]-(4-hydroxyphenyl)methanone
CID 110129472
2-amino-1-[(3R)-3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]ethanone
CID 124990596
[(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
[(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]-pyrimidin-5-ylmethanone
CID 110129186
[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
[3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 110129347
3-[4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]propanamide
CID 175656733

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]-pyrimidin-4-ylmethanone?
The IUPAC name of [4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]azepan-1-yl]-pyrimidin-4-ylmethanone (CID 110135483) is [4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]azepan-1-yl]-pyrimidin-4-ylmethanone.
What is the SMILES notation for [4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]azepan-1-yl]-pyrimidin-4-ylmethanone?
The canonical SMILES for [4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]azepan-1-yl]-pyrimidin-4-ylmethanone is Cc1noc(C)c1-c1cc(CC2CCCN(C(=O)c3ccncn3)CC2)ncn1.
What is the InChIKey of [4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]azepan-1-yl]-pyrimidin-4-ylmethanone?
The InChIKey is MXEWVKKHZPMPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2/c1-14-20(15(2)29-26-14)19-11-17(23-13-25-19)10-16-4-3-8-27(9-6-16)21(28)18-5-7-22-12-24-18/h5,7,11-13,16H,3-4,6,8-10H2,1-2H3.
What are the key properties of [4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]azepan-1-yl]-pyrimidin-4-ylmethanone?
[4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]azepan-1-yl]-pyrimidin-4-ylmethanone has a molecular weight of 392.46 g/mol, XLogP of 3.02, 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]-pyrimidin-4-ylmethanone is sourced from PubChem (CID 110135483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).