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

C17H26N4O2 — CID 126940909

IUPAC3-[4-[(5-methyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one
SMILESCc1cncn(CC2CCN(C3CCCCNC3=O)CC2)c1=O
InChIInChI=1S/C17H26N4O2/c1-13-10-18-12-21(17(13)23)11-14-5-8-20(9-6-14)15-4-2-3-7-19-16(15)22/h10,12,14-15H,2-9,11H2,1H3,(H,19,22)
InChIKeyWIPATRLBZLTXHN-UHFFFAOYSA-N
MW318.42 g/mol
LogP0.93
Rot. Bonds3

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

3-[4-[(5-methyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one (PubChem CID 126940909) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 3-[4-[(5-methyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one.

Molecular Properties

Compound Name3-[4-[(5-methyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one
PubChem CID126940909
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name3-[4-[(5-methyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one
SMILESCc1cncn(CC2CCN(C3CCCCNC3=O)CC2)c1=O
InChIInChI=1S/C17H26N4O2/c1-13-10-18-12-21(17(13)23)11-14-5-8-20(9-6-14)15-4-2-3-7-19-16(15)22/h10,12,14-15H,2-9,11H2,1H3,(H,19,22)
InChIKeyWIPATRLBZLTXHN-UHFFFAOYSA-N
XLogP0.93
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-{[4-(Difluoromethyl)-6-oxo-1,6-dihydropyrimidin-1-yl]methyl}piperidin-1-yl)azepan-2-one
CID 126944091
1-Methyl-4-[(6-oxo-1,6-dihydro-5-pyrimidinyl)carbonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
CID 72866658
1-Methyl-4-[(6-oxo-1,6-dihydro-5-pyrimidinyl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
CID 72934261
(6S)-1-methyl-4-(6-oxo-1H-pyrimidine-5-carbonyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97122087
(6R)-1-methyl-4-(6-oxo-1H-pyrimidine-5-carbonyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97122088
(6S)-1-methyl-4-[2-(6-oxo-1H-pyrimidin-5-yl)acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97153572
(6R)-1-methyl-4-[2-(6-oxo-1H-pyrimidin-5-yl)acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97153573
7-({4-[(5-Methyl-6-oxo-1,6-dihydropyrimidin-1-yl)methyl]piperidin-1-yl}methyl)azepan-2-one
CID 126940792
1-Methyl-7-({4-[(5-methyl-6-oxo-1,6-dihydropyrimidin-1-yl)methyl]piperidin-1-yl}methyl)azepan-2-one
CID 126940793
5-Methyl-3-({1-[(6-oxopiperidin-2-yl)methyl]piperidin-4-yl}methyl)-3,4-dihydropyrimidin-4-one
CID 126940795
1-(2-{4-[(5-Methyl-6-oxo-1,6-dihydropyrimidin-1-yl)methyl]piperidin-1-yl}ethyl)azepan-2-one
CID 126940902
1-Methyl-3-{4-[(5-methyl-6-oxo-1,6-dihydropyrimidin-1-yl)methyl]piperidin-1-yl}azepan-2-one
CID 126940910

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-methyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one?
The IUPAC name of 3-[4-[(5-methyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one (CID 126940909) is 3-[4-[(5-methyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one.
What is the SMILES notation for 3-[4-[(5-methyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one?
The canonical SMILES for 3-[4-[(5-methyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one is Cc1cncn(CC2CCN(C3CCCCNC3=O)CC2)c1=O.
What is the InChIKey of 3-[4-[(5-methyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one?
The InChIKey is WIPATRLBZLTXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-13-10-18-12-21(17(13)23)11-14-5-8-20(9-6-14)15-4-2-3-7-19-16(15)22/h10,12,14-15H,2-9,11H2,1H3,(H,19,22).
What are the key properties of 3-[4-[(5-methyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one?
3-[4-[(5-methyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one has a molecular weight of 318.42 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-methyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one is sourced from PubChem (CID 126940909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).