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

C22H36N4O2 — CID 126944440

IUPAC7-[[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]-1-methylazepan-2-one
SMILESCN1C(=O)CCCCC1CN1CCC(Cn2cnc(C(C)(C)C)cc2=O)CC1
InChIInChI=1S/C22H36N4O2/c1-22(2,3)19-13-21(28)26(16-23-19)14-17-9-11-25(12-10-17)15-18-7-5-6-8-20(27)24(18)4/h13,16-18H,5-12,14-15H2,1-4H3
InChIKeyZWBYXNULRJCBJO-UHFFFAOYSA-N
MW388.56 g/mol
LogP2.65
Rot. Bonds4

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

7-[[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]-1-methylazepan-2-one (PubChem CID 126944440) has the molecular formula C22H36N4O2 and a molecular weight of 388.56 g/mol. Its IUPAC name is 7-[[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]-1-methylazepan-2-one.

Molecular Properties

Compound Name7-[[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]-1-methylazepan-2-one
PubChem CID126944440
Molecular FormulaC22H36N4O2
Molecular Weight388.56 g/mol
Exact Mass388.28
IUPAC Name7-[[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]-1-methylazepan-2-one
SMILESCN1C(=O)CCCCC1CN1CCC(Cn2cnc(C(C)(C)C)cc2=O)CC1
InChIInChI=1S/C22H36N4O2/c1-22(2,3)19-13-21(28)26(16-23-19)14-17-9-11-25(12-10-17)15-18-7-5-6-8-20(27)24(18)4/h13,16-18H,5-12,14-15H2,1-4H3
InChIKeyZWBYXNULRJCBJO-UHFFFAOYSA-N
XLogP2.65
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-[[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]-1-methylazepan-2-one with MolForge

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Related Compounds

6-tert-butyl-3-[[1-[(1,1-dioxothian-4-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944581
2-[[1-[(1-methyl-7-oxoazepan-2-yl)methyl]piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126864870
6-tert-butyl-3-[[1-[(1,1-dioxothiolan-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944582
3-[[1-(cyclopentylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943751
6-tert-butyl-3-[[1-(2-imidazol-1-ylethyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944524
6-tert-butyl-3-[[1-[(1-methyltriazol-4-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944504
6-tert-butyl-3-[[1-[(3-methylpyrazin-2-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944467
6-tert-butyl-3-[[1-[(1-methyl-6-oxopyrimidin-5-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944465
6-tert-butyl-3-[[1-(pyrimidin-4-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944481
3-[[1-(2-piperidin-1-ylethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943482
6-tert-butyl-3-[[1-(2-oxo-1H-pyrazin-3-yl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944613
3-(azetidin-3-ylmethyl)-6-tert-butylpyrimidin-4-one
CID 126857712

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]-1-methylazepan-2-one?
The IUPAC name of 7-[[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]-1-methylazepan-2-one (CID 126944440) is 7-[[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]-1-methylazepan-2-one.
What is the SMILES notation for 7-[[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]-1-methylazepan-2-one?
The canonical SMILES for 7-[[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]-1-methylazepan-2-one is CN1C(=O)CCCCC1CN1CCC(Cn2cnc(C(C)(C)C)cc2=O)CC1.
What is the InChIKey of 7-[[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]-1-methylazepan-2-one?
The InChIKey is ZWBYXNULRJCBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2/c1-22(2,3)19-13-21(28)26(16-23-19)14-17-9-11-25(12-10-17)15-18-7-5-6-8-20(27)24(18)4/h13,16-18H,5-12,14-15H2,1-4H3.
What are the key properties of 7-[[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]-1-methylazepan-2-one?
7-[[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]-1-methylazepan-2-one has a molecular weight of 388.56 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]-1-methylazepan-2-one is sourced from PubChem (CID 126944440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).