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

C21H32N4O2 — CID 126941847

IUPAC1-[2-[4-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one
SMILESO=C1CCCCCN1CCN1CCC(Cn2cnc(C3CC3)cc2=O)CC1
InChIInChI=1S/C21H32N4O2/c26-20-4-2-1-3-9-24(20)13-12-23-10-7-17(8-11-23)15-25-16-22-19(14-21(25)27)18-5-6-18/h14,16-18H,1-13,15H2
InChIKeyQQMVDWICEHGAIN-UHFFFAOYSA-N
MW372.51 g/mol
LogP2.24
Rot. Bonds6

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

1-[2-[4-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one (PubChem CID 126941847) has the molecular formula C21H32N4O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is 1-[2-[4-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one.

Molecular Properties

Compound Name1-[2-[4-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one
PubChem CID126941847
Molecular FormulaC21H32N4O2
Molecular Weight372.51 g/mol
Exact Mass372.25
IUPAC Name1-[2-[4-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one
SMILESO=C1CCCCCN1CCN1CCC(Cn2cnc(C3CC3)cc2=O)CC1
InChIInChI=1S/C21H32N4O2/c26-20-4-2-1-3-9-24(20)13-12-23-10-7-17(8-11-23)15-25-16-22-19(14-21(25)27)18-5-6-18/h14,16-18H,1-13,15H2
InChIKeyQQMVDWICEHGAIN-UHFFFAOYSA-N
XLogP2.24
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one?
The IUPAC name of 1-[2-[4-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one (CID 126941847) is 1-[2-[4-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one.
What is the SMILES notation for 1-[2-[4-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one?
The canonical SMILES for 1-[2-[4-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one is O=C1CCCCCN1CCN1CCC(Cn2cnc(C3CC3)cc2=O)CC1.
What is the InChIKey of 1-[2-[4-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one?
The InChIKey is QQMVDWICEHGAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2/c26-20-4-2-1-3-9-24(20)13-12-23-10-7-17(8-11-23)15-25-16-22-19(14-21(25)27)18-5-6-18/h14,16-18H,1-13,15H2.
What are the key properties of 1-[2-[4-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one?
1-[2-[4-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one has a molecular weight of 372.51 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one is sourced from PubChem (CID 126941847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).