2-phenylmethoxy-1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone

C21H28N4O2 — CID 42774990

IUPAC2-phenylmethoxy-1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone
SMILESCc1nc(C)c(C)c(N2CCCN(C(=O)COCc3ccccc3)CC2)n1
InChIInChI=1S/C21H28N4O2/c1-16-17(2)22-18(3)23-21(16)25-11-7-10-24(12-13-25)20(26)15-27-14-19-8-5-4-6-9-19/h4-6,8-9H,7,10-15H2,1-3H3
InChIKeyCIBKVUGYJCQLHZ-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.66
Rot. Bonds5

About 2-phenylmethoxy-1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone

2-phenylmethoxy-1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone (PubChem CID 42774990) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 2-phenylmethoxy-1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-phenylmethoxy-1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone
PubChem CID42774990
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name2-phenylmethoxy-1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone
SMILESCc1nc(C)c(C)c(N2CCCN(C(=O)COCc3ccccc3)CC2)n1
InChIInChI=1S/C21H28N4O2/c1-16-17(2)22-18(3)23-21(16)25-11-7-10-24(12-13-25)20(26)15-27-14-19-8-5-4-6-9-19/h4-6,8-9H,7,10-15H2,1-3H3
InChIKeyCIBKVUGYJCQLHZ-UHFFFAOYSA-N
XLogP2.66
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylmethoxyethanone
CID 4642738
1-(azepan-1-yl)-2-phenylmethoxyethanone
CID 60646013
1-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-2-phenylmethoxyethanone
CID 4104537
1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]heptan-1-one
CID 4193516
1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-phenylmethoxyethanone
CID 122336438
2,2-diphenyl-1-[4-(2,5,6-trimethylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 4677117
1-[4-[6-(cyclohexylmethyl)-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylmethoxyethanone
CID 83275912
1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-4-phenylmethoxybutan-1-one
CID 91797629
3,3-dimethyl-1-[4-(2,5,6-trimethylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 814778
1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylmethoxyethanone
CID 122343519
1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylsulfanylethanone
CID 42777478
1-[4-(2,6-dimethylmorpholin-4-yl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylmethoxyethanone
CID 42786499

Frequently Asked Questions

What is the IUPAC name of 2-phenylmethoxy-1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-phenylmethoxy-1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone (CID 42774990) is 2-phenylmethoxy-1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-phenylmethoxy-1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-phenylmethoxy-1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone is Cc1nc(C)c(C)c(N2CCCN(C(=O)COCc3ccccc3)CC2)n1.
What is the InChIKey of 2-phenylmethoxy-1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is CIBKVUGYJCQLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-16-17(2)22-18(3)23-21(16)25-11-7-10-24(12-13-25)20(26)15-27-14-19-8-5-4-6-9-19/h4-6,8-9H,7,10-15H2,1-3H3.
What are the key properties of 2-phenylmethoxy-1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone?
2-phenylmethoxy-1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 368.48 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylmethoxy-1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 42774990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).