6-tert-butyl-3-[[1-(pyrimidin-4-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one

C19H27N5O — CID 126944481

IUPAC6-tert-butyl-3-[[1-(pyrimidin-4-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one
SMILESCC(C)(C)c1cc(=O)n(CC2CCN(Cc3ccncn3)CC2)cn1
InChIInChI=1S/C19H27N5O/c1-19(2,3)17-10-18(25)24(14-22-17)11-15-5-8-23(9-6-15)12-16-4-7-20-13-21-16/h4,7,10,13-15H,5-6,8-9,11-12H2,1-3H3
InChIKeyPCOJMAXFUPXDAA-UHFFFAOYSA-N
MW341.46 g/mol
LogP2.24
Rot. Bonds4

About 6-tert-butyl-3-[[1-(pyrimidin-4-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one

6-tert-butyl-3-[[1-(pyrimidin-4-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one (PubChem CID 126944481) has the molecular formula C19H27N5O and a molecular weight of 341.46 g/mol. Its IUPAC name is 6-tert-butyl-3-[[1-(pyrimidin-4-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-tert-butyl-3-[[1-(pyrimidin-4-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one
PubChem CID126944481
Molecular FormulaC19H27N5O
Molecular Weight341.46 g/mol
Exact Mass341.22
IUPAC Name6-tert-butyl-3-[[1-(pyrimidin-4-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one
SMILESCC(C)(C)c1cc(=O)n(CC2CCN(Cc3ccncn3)CC2)cn1
InChIInChI=1S/C19H27N5O/c1-19(2,3)17-10-18(25)24(14-22-17)11-15-5-8-23(9-6-15)12-16-4-7-20-13-21-16/h4,7,10,13-15H,5-6,8-9,11-12H2,1-3H3
InChIKeyPCOJMAXFUPXDAA-UHFFFAOYSA-N
XLogP2.24
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-(2-imidazol-1-ylethyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944524
6-tert-butyl-3-[[1-[(1,1-dioxothian-4-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944581
6-tert-butyl-3-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944683
6-tert-butyl-3-[[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944433
6-tert-butyl-3-[[1-[(1,1-dioxothiolan-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944582
6-tert-butyl-3-[(1-pyrido[2,3-d]pyrimidin-4-ylpiperidin-4-yl)methyl]pyrimidin-4-one
CID 126944686
6-tert-butyl-3-[[1-(2-cyclopropylpyrimidin-4-yl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944617
7-[[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]-1-methylazepan-2-one
CID 126944440
6-tert-butyl-3-[[1-(2-oxo-1H-pyrazin-3-yl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944613

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-[[1-(pyrimidin-4-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one?
The IUPAC name of 6-tert-butyl-3-[[1-(pyrimidin-4-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one (CID 126944481) is 6-tert-butyl-3-[[1-(pyrimidin-4-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 6-tert-butyl-3-[[1-(pyrimidin-4-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 6-tert-butyl-3-[[1-(pyrimidin-4-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one is CC(C)(C)c1cc(=O)n(CC2CCN(Cc3ccncn3)CC2)cn1.
What is the InChIKey of 6-tert-butyl-3-[[1-(pyrimidin-4-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one?
The InChIKey is PCOJMAXFUPXDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O/c1-19(2,3)17-10-18(25)24(14-22-17)11-15-5-8-23(9-6-15)12-16-4-7-20-13-21-16/h4,7,10,13-15H,5-6,8-9,11-12H2,1-3H3.
What are the key properties of 6-tert-butyl-3-[[1-(pyrimidin-4-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one?
6-tert-butyl-3-[[1-(pyrimidin-4-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one has a molecular weight of 341.46 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-[[1-(pyrimidin-4-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 126944481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).