3-[4-[(4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one

C18H28N4O2 — CID 126941384

IUPAC3-[4-[(4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one
SMILESCc1ncn(CC2CCN(C3CCCCNC3=O)CC2)c(=O)c1C
InChIInChI=1S/C18H28N4O2/c1-13-14(2)20-12-22(18(13)24)11-15-6-9-21(10-7-15)16-5-3-4-8-19-17(16)23/h12,15-16H,3-11H2,1-2H3,(H,19,23)
InChIKeyPLDZSWKBLRWMDA-UHFFFAOYSA-N
MW332.45 g/mol
LogP1.24
Rot. Bonds3

About 3-[4-[(4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one

3-[4-[(4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one (PubChem CID 126941384) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 3-[4-[(4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one.

Molecular Properties

Compound Name3-[4-[(4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one
PubChem CID126941384
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name3-[4-[(4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one
SMILESCc1ncn(CC2CCN(C3CCCCNC3=O)CC2)c(=O)c1C
InChIInChI=1S/C18H28N4O2/c1-13-14(2)20-12-22(18(13)24)11-15-6-9-21(10-7-15)16-5-3-4-8-19-17(16)23/h12,15-16H,3-11H2,1-2H3,(H,19,23)
InChIKeyPLDZSWKBLRWMDA-UHFFFAOYSA-N
XLogP1.24
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-[(4-{[6-Oxo-4-(trifluoromethyl)-1,6-dihydropyrimidin-1-yl]methyl}piperidin-1-yl)methyl]azepan-2-one
CID 126943547
3-(4-{[6-Oxo-4-(trifluoromethyl)-1,6-dihydropyrimidin-1-yl]methyl}piperidin-1-yl)azepan-2-one
CID 126943674
1-Methyl-3-(4-{[6-oxo-4-(trifluoromethyl)-1,6-dihydropyrimidin-1-yl]methyl}piperidin-1-yl)azepan-2-one
CID 126943675
3-(4-{[4-(Difluoromethyl)-6-oxo-1,6-dihydropyrimidin-1-yl]methyl}piperidin-1-yl)azepan-2-one
CID 126944091
1-(1-(2-(4,5-dimethyl-6-oxopyrimidin-1(6H)-yl)acetyl)azetidin-3-yl)piperidine-4-carboxamide
CID 121154055
7-({4-[(5-Methyl-6-oxo-1,6-dihydropyrimidin-1-yl)methyl]piperidin-1-yl}methyl)azepan-2-one
CID 126940792
3-{4-[(5-Methyl-6-oxo-1,6-dihydropyrimidin-1-yl)methyl]piperidin-1-yl}azepan-2-one
CID 126940909
1-Methyl-3-{4-[(5-methyl-6-oxo-1,6-dihydropyrimidin-1-yl)methyl]piperidin-1-yl}azepan-2-one
CID 126940910
7-({4-[(4,5-Dimethyl-6-oxo-1,6-dihydropyrimidin-1-yl)methyl]piperidin-1-yl}methyl)azepan-2-one
CID 126941256
7-({4-[(4,5-Dimethyl-6-oxo-1,6-dihydropyrimidin-1-yl)methyl]piperidin-1-yl}methyl)-1-methylazepan-2-one
CID 126941257
5,6-Dimethyl-3-({1-[(6-oxopiperidin-2-yl)methyl]piperidin-4-yl}methyl)-3,4-dihydropyrimidin-4-one
CID 126941259
1-(2-{4-[(4,5-Dimethyl-6-oxo-1,6-dihydropyrimidin-1-yl)methyl]piperidin-1-yl}ethyl)-1,4-diazepan-5-one
CID 126941371

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one?
The IUPAC name of 3-[4-[(4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one (CID 126941384) is 3-[4-[(4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one.
What is the SMILES notation for 3-[4-[(4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one?
The canonical SMILES for 3-[4-[(4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one is Cc1ncn(CC2CCN(C3CCCCNC3=O)CC2)c(=O)c1C.
What is the InChIKey of 3-[4-[(4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one?
The InChIKey is PLDZSWKBLRWMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-13-14(2)20-12-22(18(13)24)11-15-6-9-21(10-7-15)16-5-3-4-8-19-17(16)23/h12,15-16H,3-11H2,1-2H3,(H,19,23).
What are the key properties of 3-[4-[(4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one?
3-[4-[(4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one has a molecular weight of 332.45 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one is sourced from PubChem (CID 126941384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).