2-(azepan-1-yl)-4-[(3R)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one

C17H26N4O3 — CID 136869579

IUPAC2-(azepan-1-yl)-4-[(3R)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one
SMILESCOCCN1C[C@H](c2cc(=O)[nH]c(N3CCCCCC3)n2)CC1=O
InChIInChI=1S/C17H26N4O3/c1-24-9-8-21-12-13(10-16(21)23)14-11-15(22)19-17(18-14)20-6-4-2-3-5-7-20/h11,13H,2-10,12H2,1H3,(H,18,19,22)/t13-/m1/s1
InChIKeySXJXCGUIHDYNQO-CYBMUJFWSA-N
MW334.42 g/mol
LogP1.11
Rot. Bonds5

About 2-(azepan-1-yl)-4-[(3R)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one

2-(azepan-1-yl)-4-[(3R)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one (PubChem CID 136869579) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-(azepan-1-yl)-4-[(3R)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(azepan-1-yl)-4-[(3R)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one
PubChem CID136869579
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC Name2-(azepan-1-yl)-4-[(3R)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one
SMILESCOCCN1C[C@H](c2cc(=O)[nH]c(N3CCCCCC3)n2)CC1=O
InChIInChI=1S/C17H26N4O3/c1-24-9-8-21-12-13(10-16(21)23)14-11-15(22)19-17(18-14)20-6-4-2-3-5-7-20/h11,13H,2-10,12H2,1H3,(H,18,19,22)/t13-/m1/s1
InChIKeySXJXCGUIHDYNQO-CYBMUJFWSA-N
XLogP1.11
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(azepan-1-yl)-4-(1-benzyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one
CID 136881801
2-(azepan-1-yl)-4-(1-cyclohexyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one
CID 136881815
4-cyclopentyl-2-piperidin-1-yl-1H-pyrimidin-6-one
CID 136729575
2-piperidin-1-yl-4-[(3S)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136735481
1-(2-methoxyethyl)-N-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-5-oxopyrrolidine-3-carboxamide
CID 136834843
2-(chloromethyl)-4-[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 136910421
(4R)-4-[2-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6-(methylamino)pyrimidin-4-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 95802304
4-[1-(5,6-dimethyl-1,2,4-triazin-3-yl)pyrrolidin-3-yl]-2-pyrrolidin-1-yl-1H-pyrimidin-6-one
CID 137248018
4-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-2-pyrrolidin-1-yl-1H-pyrimidin-6-one
CID 136681420
N-[[4-(dimethylamino)-6-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]pyrimidin-2-yl]methyl]-N-methylcyclopentanecarboxamide
CID 110250852
2-piperidin-1-yl-4-[(3R)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 135963374
5-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-2-methyl-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 46973506

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-4-[(3R)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one?
The IUPAC name of 2-(azepan-1-yl)-4-[(3R)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one (CID 136869579) is 2-(azepan-1-yl)-4-[(3R)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(azepan-1-yl)-4-[(3R)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-(azepan-1-yl)-4-[(3R)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one is COCCN1C[C@H](c2cc(=O)[nH]c(N3CCCCCC3)n2)CC1=O.
What is the InChIKey of 2-(azepan-1-yl)-4-[(3R)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one?
The InChIKey is SXJXCGUIHDYNQO-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H26N4O3/c1-24-9-8-21-12-13(10-16(21)23)14-11-15(22)19-17(18-14)20-6-4-2-3-5-7-20/h11,13H,2-10,12H2,1H3,(H,18,19,22)/t13-/m1/s1.
What are the key properties of 2-(azepan-1-yl)-4-[(3R)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one?
2-(azepan-1-yl)-4-[(3R)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one has a molecular weight of 334.42 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-4-[(3R)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136869579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).