5,6-dimethyl-3-[2-oxo-2-[(3S)-3-phenylazepan-1-yl]ethyl]pyrimidin-4-one

C20H25N3O2 — CID 129354905

IUPAC5,6-dimethyl-3-[2-oxo-2-[(3S)-3-phenylazepan-1-yl]ethyl]pyrimidin-4-one
SMILESCc1ncn(CC(=O)N2CCCC[C@@H](c3ccccc3)C2)c(=O)c1C
InChIInChI=1S/C20H25N3O2/c1-15-16(2)21-14-23(20(15)25)13-19(24)22-11-7-6-10-18(12-22)17-8-4-3-5-9-17/h3-5,8-9,14,18H,6-7,10-13H2,1-2H3/t18-/m1/s1
InChIKeyBHHKHXPAFZOKNQ-GOSISDBHSA-N
MW339.44 g/mol
LogP2.66
Rot. Bonds3

About 5,6-dimethyl-3-[2-oxo-2-[(3S)-3-phenylazepan-1-yl]ethyl]pyrimidin-4-one

5,6-dimethyl-3-[2-oxo-2-[(3S)-3-phenylazepan-1-yl]ethyl]pyrimidin-4-one (PubChem CID 129354905) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 5,6-dimethyl-3-[2-oxo-2-[(3S)-3-phenylazepan-1-yl]ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-3-[2-oxo-2-[(3S)-3-phenylazepan-1-yl]ethyl]pyrimidin-4-one
PubChem CID129354905
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name5,6-dimethyl-3-[2-oxo-2-[(3S)-3-phenylazepan-1-yl]ethyl]pyrimidin-4-one
SMILESCc1ncn(CC(=O)N2CCCC[C@@H](c3ccccc3)C2)c(=O)c1C
InChIInChI=1S/C20H25N3O2/c1-15-16(2)21-14-23(20(15)25)13-19(24)22-11-7-6-10-18(12-22)17-8-4-3-5-9-17/h3-5,8-9,14,18H,6-7,10-13H2,1-2H3/t18-/m1/s1
InChIKeyBHHKHXPAFZOKNQ-GOSISDBHSA-N
XLogP2.66
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-5-[2-oxo-2-(3-phenylpyrrolidin-1-yl)ethyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-one
CID 20924644
5,6-dimethyl-3-[2-[(3R,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]pyrimidin-4-one
CID 124725323
5,6-dimethyl-3-[2-[(3S)-3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-oxoethyl]pyrimidin-4-one
CID 100642595
2-[2-oxo-2-(3-phenylazepan-1-yl)ethyl]pyridazin-3-one
CID 121146184
3-[2-[(3R)-3-(3-methoxypyrazin-2-yl)oxypiperidin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one
CID 100654793
2-methoxy-1-(3-phenylazepan-1-yl)ethanone
CID 90608413
5,6-dimethyl-3-[2-oxo-2-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethyl]pyrimidin-4-one
CID 121150592
3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 7874856
3-[2-[4-(6-cyclopropylpyridazin-3-yl)piperazin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one
CID 122279486
7-[2-[3-(4-fluorophenyl)azepan-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 90608828
7-[2-[3-(4-chlorophenyl)azepan-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 121146596
3-phenyl-1-(3-phenylazepan-1-yl)propan-1-one
CID 90608490

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-[2-oxo-2-[(3S)-3-phenylazepan-1-yl]ethyl]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-3-[2-oxo-2-[(3S)-3-phenylazepan-1-yl]ethyl]pyrimidin-4-one (CID 129354905) is 5,6-dimethyl-3-[2-oxo-2-[(3S)-3-phenylazepan-1-yl]ethyl]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-3-[2-oxo-2-[(3S)-3-phenylazepan-1-yl]ethyl]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-3-[2-oxo-2-[(3S)-3-phenylazepan-1-yl]ethyl]pyrimidin-4-one is Cc1ncn(CC(=O)N2CCCC[C@@H](c3ccccc3)C2)c(=O)c1C.
What is the InChIKey of 5,6-dimethyl-3-[2-oxo-2-[(3S)-3-phenylazepan-1-yl]ethyl]pyrimidin-4-one?
The InChIKey is BHHKHXPAFZOKNQ-GOSISDBHSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-15-16(2)21-14-23(20(15)25)13-19(24)22-11-7-6-10-18(12-22)17-8-4-3-5-9-17/h3-5,8-9,14,18H,6-7,10-13H2,1-2H3/t18-/m1/s1.
What are the key properties of 5,6-dimethyl-3-[2-oxo-2-[(3S)-3-phenylazepan-1-yl]ethyl]pyrimidin-4-one?
5,6-dimethyl-3-[2-oxo-2-[(3S)-3-phenylazepan-1-yl]ethyl]pyrimidin-4-one has a molecular weight of 339.44 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-[2-oxo-2-[(3S)-3-phenylazepan-1-yl]ethyl]pyrimidin-4-one is sourced from PubChem (CID 129354905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).