7-[[4-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]-1-methylazepan-2-one

C21H32N4O2 — CID 126941727

IUPAC7-[[4-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]-1-methylazepan-2-one
SMILESCN1C(=O)CCCCC1CN1CCC(Cn2cnc(C3CC3)cc2=O)CC1
InChIInChI=1S/C21H32N4O2/c1-23-18(4-2-3-5-20(23)26)14-24-10-8-16(9-11-24)13-25-15-22-19(12-21(25)27)17-6-7-17/h12,15-18H,2-11,13-14H2,1H3
InChIKeyRDVQPPHKTBSUPI-UHFFFAOYSA-N
MW372.51 g/mol
LogP2.23
Rot. Bonds5

About 7-[[4-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]-1-methylazepan-2-one

7-[[4-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]-1-methylazepan-2-one (PubChem CID 126941727) has the molecular formula C21H32N4O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is 7-[[4-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]-1-methylazepan-2-one.

Molecular Properties

Compound Name7-[[4-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]-1-methylazepan-2-one
PubChem CID126941727
Molecular FormulaC21H32N4O2
Molecular Weight372.51 g/mol
Exact Mass372.25
IUPAC Name7-[[4-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]-1-methylazepan-2-one
SMILESCN1C(=O)CCCCC1CN1CCC(Cn2cnc(C3CC3)cc2=O)CC1
InChIInChI=1S/C21H32N4O2/c1-23-18(4-2-3-5-20(23)26)14-24-10-8-16(9-11-24)13-25-15-22-19(12-21(25)27)17-6-7-17/h12,15-18H,2-11,13-14H2,1H3
InChIKeyRDVQPPHKTBSUPI-UHFFFAOYSA-N
XLogP2.23
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]-1-methylazepan-2-one?
The IUPAC name of 7-[[4-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]-1-methylazepan-2-one (CID 126941727) is 7-[[4-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]-1-methylazepan-2-one.
What is the SMILES notation for 7-[[4-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]-1-methylazepan-2-one?
The canonical SMILES for 7-[[4-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]-1-methylazepan-2-one is CN1C(=O)CCCCC1CN1CCC(Cn2cnc(C3CC3)cc2=O)CC1.
What is the InChIKey of 7-[[4-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]-1-methylazepan-2-one?
The InChIKey is RDVQPPHKTBSUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2/c1-23-18(4-2-3-5-20(23)26)14-24-10-8-16(9-11-24)13-25-15-22-19(12-21(25)27)17-6-7-17/h12,15-18H,2-11,13-14H2,1H3.
What are the key properties of 7-[[4-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]-1-methylazepan-2-one?
7-[[4-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]-1-methylazepan-2-one has a molecular weight of 372.51 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]-1-methylazepan-2-one is sourced from PubChem (CID 126941727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).