2-[4-[(4-acetyl-1,4-diazepan-1-yl)methyl]phenyl]-4-(2-methoxyethyl)-1H-pyrimidin-6-one

C21H28N4O3 — CID 135884235

IUPAC2-[4-[(4-acetyl-1,4-diazepan-1-yl)methyl]phenyl]-4-(2-methoxyethyl)-1H-pyrimidin-6-one
SMILESCOCCc1cc(=O)[nH]c(-c2ccc(CN3CCCN(C(C)=O)CC3)cc2)n1
InChIInChI=1S/C21H28N4O3/c1-16(26)25-10-3-9-24(11-12-25)15-17-4-6-18(7-5-17)21-22-19(8-13-28-2)14-20(27)23-21/h4-7,14H,3,8-13,15H2,1-2H3,(H,22,23,27)
InChIKeyNVYLZHYPLCLRNT-UHFFFAOYSA-N
MW384.48 g/mol
LogP1.68
Rot. Bonds6

About 2-[4-[(4-acetyl-1,4-diazepan-1-yl)methyl]phenyl]-4-(2-methoxyethyl)-1H-pyrimidin-6-one

2-[4-[(4-acetyl-1,4-diazepan-1-yl)methyl]phenyl]-4-(2-methoxyethyl)-1H-pyrimidin-6-one (PubChem CID 135884235) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 2-[4-[(4-acetyl-1,4-diazepan-1-yl)methyl]phenyl]-4-(2-methoxyethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-[(4-acetyl-1,4-diazepan-1-yl)methyl]phenyl]-4-(2-methoxyethyl)-1H-pyrimidin-6-one
PubChem CID135884235
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name2-[4-[(4-acetyl-1,4-diazepan-1-yl)methyl]phenyl]-4-(2-methoxyethyl)-1H-pyrimidin-6-one
SMILESCOCCc1cc(=O)[nH]c(-c2ccc(CN3CCCN(C(C)=O)CC3)cc2)n1
InChIInChI=1S/C21H28N4O3/c1-16(26)25-10-3-9-24(11-12-25)15-17-4-6-18(7-5-17)21-22-19(8-13-28-2)14-20(27)23-21/h4-7,14H,3,8-13,15H2,1-2H3,(H,22,23,27)
InChIKeyNVYLZHYPLCLRNT-UHFFFAOYSA-N
XLogP1.68
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-4-butyl-1H-pyrimidin-6-one
CID 135966319
1-[4-[[4-(aminomethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 55004248
[4-[[4-[2-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-4-yl]piperidin-1-yl]methyl]phenyl] acetate
CID 136766157
2-[4-[[3-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 135987102
2-[4-[[2-(4-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]methyl]piperazin-1-yl]acetic acid
CID 164663616
2-[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]-4-(2-pyrazol-1-ylethyl)-1H-pyrimidin-6-one
CID 135966265
2-[4-(piperidin-1-ylmethyl)phenyl]-4-pyridin-4-yl-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid)
CID 154890395
4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one
CID 135933355
2-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-4-(2-pyrazol-1-ylethyl)-1H-pyrimidin-6-one
CID 135966300
1-[4-[(3-amino-4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 55004147
(2,5-dimethylpyrazol-3-yl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 56816524
4-butyl-2-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid
CID 154889545

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-acetyl-1,4-diazepan-1-yl)methyl]phenyl]-4-(2-methoxyethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-[(4-acetyl-1,4-diazepan-1-yl)methyl]phenyl]-4-(2-methoxyethyl)-1H-pyrimidin-6-one (CID 135884235) is 2-[4-[(4-acetyl-1,4-diazepan-1-yl)methyl]phenyl]-4-(2-methoxyethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-[(4-acetyl-1,4-diazepan-1-yl)methyl]phenyl]-4-(2-methoxyethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-[(4-acetyl-1,4-diazepan-1-yl)methyl]phenyl]-4-(2-methoxyethyl)-1H-pyrimidin-6-one is COCCc1cc(=O)[nH]c(-c2ccc(CN3CCCN(C(C)=O)CC3)cc2)n1.
What is the InChIKey of 2-[4-[(4-acetyl-1,4-diazepan-1-yl)methyl]phenyl]-4-(2-methoxyethyl)-1H-pyrimidin-6-one?
The InChIKey is NVYLZHYPLCLRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-16(26)25-10-3-9-24(11-12-25)15-17-4-6-18(7-5-17)21-22-19(8-13-28-2)14-20(27)23-21/h4-7,14H,3,8-13,15H2,1-2H3,(H,22,23,27).
What are the key properties of 2-[4-[(4-acetyl-1,4-diazepan-1-yl)methyl]phenyl]-4-(2-methoxyethyl)-1H-pyrimidin-6-one?
2-[4-[(4-acetyl-1,4-diazepan-1-yl)methyl]phenyl]-4-(2-methoxyethyl)-1H-pyrimidin-6-one has a molecular weight of 384.48 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-acetyl-1,4-diazepan-1-yl)methyl]phenyl]-4-(2-methoxyethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135884235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).