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

C19H30N4O2 — CID 126940902

IUPAC1-[2-[4-[(5-methyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one
SMILESCc1cncn(CC2CCN(CCN3CCCCCC3=O)CC2)c1=O
InChIInChI=1S/C19H30N4O2/c1-16-13-20-15-23(19(16)25)14-17-6-9-21(10-7-17)11-12-22-8-4-2-3-5-18(22)24/h13,15,17H,2-12,14H2,1H3
InChIKeyDROCCEZZNKKMFM-UHFFFAOYSA-N
MW346.48 g/mol
LogP1.67
Rot. Bonds5

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

1-[2-[4-[(5-methyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one (PubChem CID 126940902) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is 1-[2-[4-[(5-methyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one.

Molecular Properties

Compound Name1-[2-[4-[(5-methyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one
PubChem CID126940902
Molecular FormulaC19H30N4O2
Molecular Weight346.48 g/mol
Exact Mass346.24
IUPAC Name1-[2-[4-[(5-methyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one
SMILESCc1cncn(CC2CCN(CCN3CCCCCC3=O)CC2)c1=O
InChIInChI=1S/C19H30N4O2/c1-16-13-20-15-23(19(16)25)14-17-6-9-21(10-7-17)11-12-22-8-4-2-3-5-18(22)24/h13,15,17H,2-12,14H2,1H3
InChIKeyDROCCEZZNKKMFM-UHFFFAOYSA-N
XLogP1.67
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(5-methyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one?
The IUPAC name of 1-[2-[4-[(5-methyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one (CID 126940902) is 1-[2-[4-[(5-methyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one.
What is the SMILES notation for 1-[2-[4-[(5-methyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one?
The canonical SMILES for 1-[2-[4-[(5-methyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one is Cc1cncn(CC2CCN(CCN3CCCCCC3=O)CC2)c1=O.
What is the InChIKey of 1-[2-[4-[(5-methyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one?
The InChIKey is DROCCEZZNKKMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-16-13-20-15-23(19(16)25)14-17-6-9-21(10-7-17)11-12-22-8-4-2-3-5-18(22)24/h13,15,17H,2-12,14H2,1H3.
What are the key properties of 1-[2-[4-[(5-methyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one?
1-[2-[4-[(5-methyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one has a molecular weight of 346.48 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(5-methyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one is sourced from PubChem (CID 126940902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).