2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]ethanone

C18H25N5O2 — CID 124990150

IUPAC2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]ethanone
SMILESCc1cc(C[C@@H]2COCCN(C(=O)Cc3c(C)n[nH]c3C)C2)ncn1
InChIInChI=1S/C18H25N5O2/c1-12-6-16(20-11-19-12)7-15-9-23(4-5-25-10-15)18(24)8-17-13(2)21-22-14(17)3/h6,11,15H,4-5,7-10H2,1-3H3,(H,21,22)/t15-/m0/s1
InChIKeyOZRNDRBBUQWBKB-HNNXBMFYSA-N
MW343.43 g/mol
LogP1.39
Rot. Bonds4

About 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]ethanone

2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]ethanone (PubChem CID 124990150) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]ethanone
PubChem CID124990150
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]ethanone
SMILESCc1cc(C[C@@H]2COCCN(C(=O)Cc3c(C)n[nH]c3C)C2)ncn1
InChIInChI=1S/C18H25N5O2/c1-12-6-16(20-11-19-12)7-15-9-23(4-5-25-10-15)18(24)8-17-13(2)21-22-14(17)3/h6,11,15H,4-5,7-10H2,1-3H3,(H,21,22)/t15-/m0/s1
InChIKeyOZRNDRBBUQWBKB-HNNXBMFYSA-N
XLogP1.39
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-fluorophenyl)-1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]ethanone
CID 124947573
4-[[(6R)-4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 137168521
4-[[4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 136793077
1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]-3-phenoxypropan-1-one
CID 124974870
1-[(6R)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]-3-thiophen-2-ylpropan-1-one
CID 124947144
1-[6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]-3-thiophen-2-ylpropan-1-one
CID 110115319
4-imidazol-1-yl-1-[(6R)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]butan-1-one
CID 125005388
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R)-3-[(6-methyl-3-pyridinyl)methyl]piperidin-1-yl]ethanone
CID 124981044
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(1H-pyrazol-5-yl)morpholin-4-yl]ethanone
CID 110114673
1-[2-(1,4-dimethylimidazol-2-yl)morpholin-4-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
CID 110105066
1-[(2S)-2-(1,4-dimethylimidazol-2-yl)morpholin-4-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
CID 124957810
1-[(6S)-6-[(5-methylpyrazin-2-yl)methyl]-1,4-oxazepan-4-yl]-2-phenylethanone
CID 95848064

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]ethanone?
The IUPAC name of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]ethanone (CID 124990150) is 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]ethanone.
What is the SMILES notation for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]ethanone?
The canonical SMILES for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]ethanone is Cc1cc(C[C@@H]2COCCN(C(=O)Cc3c(C)n[nH]c3C)C2)ncn1.
What is the InChIKey of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]ethanone?
The InChIKey is OZRNDRBBUQWBKB-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-12-6-16(20-11-19-12)7-15-9-23(4-5-25-10-15)18(24)8-17-13(2)21-22-14(17)3/h6,11,15H,4-5,7-10H2,1-3H3,(H,21,22)/t15-/m0/s1.
What are the key properties of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]ethanone?
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]ethanone has a molecular weight of 343.43 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]ethanone is sourced from PubChem (CID 124990150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).