6-[4-[2-(4-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione

C24H34N4O5 — CID 53107680

IUPAC6-[4-[2-(4-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione
SMILESCOc1ccc(OCC(=O)N2CCCN(c3cc(=O)n(C(C)C)c(=O)n3C(C)C)CC2)cc1
InChIInChI=1S/C24H34N4O5/c1-17(2)27-21(15-22(29)28(18(3)4)24(27)31)25-11-6-12-26(14-13-25)23(30)16-33-20-9-7-19(32-5)8-10-20/h7-10,15,17-18H,6,11-14,16H2,1-5H3
InChIKeyJJGFBFMCZMSRTG-UHFFFAOYSA-N
MW458.56 g/mol
LogP2.30
Rot. Bonds7

About 6-[4-[2-(4-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione

6-[4-[2-(4-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione (PubChem CID 53107680) has the molecular formula C24H34N4O5 and a molecular weight of 458.56 g/mol. Its IUPAC name is 6-[4-[2-(4-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[4-[2-(4-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione
PubChem CID53107680
Molecular FormulaC24H34N4O5
Molecular Weight458.56 g/mol
Exact Mass458.25
IUPAC Name6-[4-[2-(4-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione
SMILESCOc1ccc(OCC(=O)N2CCCN(c3cc(=O)n(C(C)C)c(=O)n3C(C)C)CC2)cc1
InChIInChI=1S/C24H34N4O5/c1-17(2)27-21(15-22(29)28(18(3)4)24(27)31)25-11-6-12-26(14-13-25)23(30)16-33-20-9-7-19(32-5)8-10-20/h7-10,15,17-18H,6,11-14,16H2,1-5H3
InChIKeyJJGFBFMCZMSRTG-UHFFFAOYSA-N
XLogP2.30
TPSA86.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6-[4-(2-ethoxyacetyl)piperazin-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione
CID 53010431
2-(4-methoxyphenoxy)-1-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]ethanone
CID 122334342
6-[4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione
CID 53107672
N,N-diethyl-4-[2-(4-methoxyphenoxy)acetyl]piperazine-1-carboxamide
CID 110365995
2-[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]-4-propan-2-ylpyrido[3,4-b]pyrazin-3-one
CID 53194675
2-[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]-2-oxoacetic acid
CID 2050601
2-(4-methoxyphenoxy)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone
CID 9253973
1-[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 48867817
methyl 4-[2-(azetidin-1-yl)-2-oxoethoxy]benzoate
CID 60743515
2-(2-butan-2-ylphenoxy)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone
CID 55918427
2-(4-methoxyphenoxy)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122344107
6-[4-[2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione
CID 53001261

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(4-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione?
The IUPAC name of 6-[4-[2-(4-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione (CID 53107680) is 6-[4-[2-(4-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione.
What is the SMILES notation for 6-[4-[2-(4-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione?
The canonical SMILES for 6-[4-[2-(4-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione is COc1ccc(OCC(=O)N2CCCN(c3cc(=O)n(C(C)C)c(=O)n3C(C)C)CC2)cc1.
What is the InChIKey of 6-[4-[2-(4-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione?
The InChIKey is JJGFBFMCZMSRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O5/c1-17(2)27-21(15-22(29)28(18(3)4)24(27)31)25-11-6-12-26(14-13-25)23(30)16-33-20-9-7-19(32-5)8-10-20/h7-10,15,17-18H,6,11-14,16H2,1-5H3.
What are the key properties of 6-[4-[2-(4-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione?
6-[4-[2-(4-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione has a molecular weight of 458.56 g/mol, XLogP of 2.30, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(4-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione is sourced from PubChem (CID 53107680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).