3-[4-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]-1-methylazepan-2-one

C20H30N4O2 — CID 126941854

IUPAC3-[4-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]-1-methylazepan-2-one
SMILESCN1CCCCC(N2CCC(Cn3cnc(C4CC4)cc3=O)CC2)C1=O
InChIInChI=1S/C20H30N4O2/c1-22-9-3-2-4-18(20(22)26)23-10-7-15(8-11-23)13-24-14-21-17(12-19(24)25)16-5-6-16/h12,14-16,18H,2-11,13H2,1H3
InChIKeyMLEIZVZNKSLATN-UHFFFAOYSA-N
MW358.49 g/mol
LogP1.84
Rot. Bonds4

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

3-[4-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]-1-methylazepan-2-one (PubChem CID 126941854) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 3-[4-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]-1-methylazepan-2-one.

Molecular Properties

Compound Name3-[4-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]-1-methylazepan-2-one
PubChem CID126941854
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC Name3-[4-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]-1-methylazepan-2-one
SMILESCN1CCCCC(N2CCC(Cn3cnc(C4CC4)cc3=O)CC2)C1=O
InChIInChI=1S/C20H30N4O2/c1-22-9-3-2-4-18(20(22)26)23-10-7-15(8-11-23)13-24-14-21-17(12-19(24)25)16-5-6-16/h12,14-16,18H,2-11,13H2,1H3
InChIKeyMLEIZVZNKSLATN-UHFFFAOYSA-N
XLogP1.84
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]-1-methylazepan-2-one?
The IUPAC name of 3-[4-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]-1-methylazepan-2-one (CID 126941854) is 3-[4-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]-1-methylazepan-2-one.
What is the SMILES notation for 3-[4-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]-1-methylazepan-2-one?
The canonical SMILES for 3-[4-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]-1-methylazepan-2-one is CN1CCCCC(N2CCC(Cn3cnc(C4CC4)cc3=O)CC2)C1=O.
What is the InChIKey of 3-[4-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]-1-methylazepan-2-one?
The InChIKey is MLEIZVZNKSLATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2/c1-22-9-3-2-4-18(20(22)26)23-10-7-15(8-11-23)13-24-14-21-17(12-19(24)25)16-5-6-16/h12,14-16,18H,2-11,13H2,1H3.
What are the key properties of 3-[4-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]-1-methylazepan-2-one?
3-[4-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]-1-methylazepan-2-one has a molecular weight of 358.49 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]-1-methylazepan-2-one is sourced from PubChem (CID 126941854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).