2-(azepan-1-yl)-4-(1-benzyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one

C21H26N4O2 — CID 136881801

IUPAC2-(azepan-1-yl)-4-(1-benzyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one
SMILESO=C1CC(c2cc(=O)[nH]c(N3CCCCCC3)n2)CN1Cc1ccccc1
InChIInChI=1S/C21H26N4O2/c26-19-13-18(22-21(23-19)24-10-6-1-2-7-11-24)17-12-20(27)25(15-17)14-16-8-4-3-5-9-16/h3-5,8-9,13,17H,1-2,6-7,10-12,14-15H2,(H,22,23,26)
InChIKeyBFYVVJVRJWIUDK-UHFFFAOYSA-N
MW366.46 g/mol
LogP2.67
Rot. Bonds4

About 2-(azepan-1-yl)-4-(1-benzyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one

2-(azepan-1-yl)-4-(1-benzyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one (PubChem CID 136881801) has the molecular formula C21H26N4O2 and a molecular weight of 366.46 g/mol. Its IUPAC name is 2-(azepan-1-yl)-4-(1-benzyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(azepan-1-yl)-4-(1-benzyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one
PubChem CID136881801
Molecular FormulaC21H26N4O2
Molecular Weight366.46 g/mol
Exact Mass366.21
IUPAC Name2-(azepan-1-yl)-4-(1-benzyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one
SMILESO=C1CC(c2cc(=O)[nH]c(N3CCCCCC3)n2)CN1Cc1ccccc1
InChIInChI=1S/C21H26N4O2/c26-19-13-18(22-21(23-19)24-10-6-1-2-7-11-24)17-12-20(27)25(15-17)14-16-8-4-3-5-9-16/h3-5,8-9,13,17H,1-2,6-7,10-12,14-15H2,(H,22,23,26)
InChIKeyBFYVVJVRJWIUDK-UHFFFAOYSA-N
XLogP2.67
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(azepan-1-yl)-4-[(3R)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 136869579
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
4-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-2-pyrrolidin-1-yl-1H-pyrimidin-6-one
CID 136681420
2-[(4-chlorophenyl)methylamino]-4-[(3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 136682273
2-(3-methylpiperidin-1-yl)-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1H-pyrimidin-6-one
CID 136671333
2-piperidin-1-yl-4-[(3R)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 135963374
2-(chloromethyl)-4-[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 136910421
4-[(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-[(3S)-3-methylpiperidin-1-yl]-1H-pyrimidin-6-one
CID 136673804
2-(furan-2-yl)-2-oxo-N-[3-(6-oxo-2-pyrrolidin-1-yl-1H-pyrimidin-4-yl)cyclobutyl]acetamide
CID 136664836
4-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-1-benzylpyrrolidin-2-one
CID 120850151
4-(chloromethyl)-2-piperidin-1-yl-1H-pyrimidin-6-one
CID 135978506

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-4-(1-benzyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(azepan-1-yl)-4-(1-benzyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one (CID 136881801) is 2-(azepan-1-yl)-4-(1-benzyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(azepan-1-yl)-4-(1-benzyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(azepan-1-yl)-4-(1-benzyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one is O=C1CC(c2cc(=O)[nH]c(N3CCCCCC3)n2)CN1Cc1ccccc1.
What is the InChIKey of 2-(azepan-1-yl)-4-(1-benzyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one?
The InChIKey is BFYVVJVRJWIUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c26-19-13-18(22-21(23-19)24-10-6-1-2-7-11-24)17-12-20(27)25(15-17)14-16-8-4-3-5-9-16/h3-5,8-9,13,17H,1-2,6-7,10-12,14-15H2,(H,22,23,26).
What are the key properties of 2-(azepan-1-yl)-4-(1-benzyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one?
2-(azepan-1-yl)-4-(1-benzyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one has a molecular weight of 366.46 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-4-(1-benzyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136881801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).