6-tert-butyl-3-[[1-(2-cyclopropylpyrimidin-4-yl)piperidin-4-yl]methyl]pyrimidin-4-one

C21H29N5O — CID 126944617

IUPAC6-tert-butyl-3-[[1-(2-cyclopropylpyrimidin-4-yl)piperidin-4-yl]methyl]pyrimidin-4-one
SMILESCC(C)(C)c1cc(=O)n(CC2CCN(c3ccnc(C4CC4)n3)CC2)cn1
InChIInChI=1S/C21H29N5O/c1-21(2,3)17-12-19(27)26(14-23-17)13-15-7-10-25(11-8-15)18-6-9-22-20(24-18)16-4-5-16/h6,9,12,14-16H,4-5,7-8,10-11,13H2,1-3H3
InChIKeyNXJRBMNDDFNKIE-UHFFFAOYSA-N
MW367.50 g/mol
LogP3.12
Rot. Bonds4

About 6-tert-butyl-3-[[1-(2-cyclopropylpyrimidin-4-yl)piperidin-4-yl]methyl]pyrimidin-4-one

6-tert-butyl-3-[[1-(2-cyclopropylpyrimidin-4-yl)piperidin-4-yl]methyl]pyrimidin-4-one (PubChem CID 126944617) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is 6-tert-butyl-3-[[1-(2-cyclopropylpyrimidin-4-yl)piperidin-4-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-tert-butyl-3-[[1-(2-cyclopropylpyrimidin-4-yl)piperidin-4-yl]methyl]pyrimidin-4-one
PubChem CID126944617
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name6-tert-butyl-3-[[1-(2-cyclopropylpyrimidin-4-yl)piperidin-4-yl]methyl]pyrimidin-4-one
SMILESCC(C)(C)c1cc(=O)n(CC2CCN(c3ccnc(C4CC4)n3)CC2)cn1
InChIInChI=1S/C21H29N5O/c1-21(2,3)17-12-19(27)26(14-23-17)13-15-7-10-25(11-8-15)18-6-9-22-20(24-18)16-4-5-16/h6,9,12,14-16H,4-5,7-8,10-11,13H2,1-3H3
InChIKeyNXJRBMNDDFNKIE-UHFFFAOYSA-N
XLogP3.12
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-tert-butyl-3-[[1-(2-cyclopropylpyrimidin-4-yl)piperidin-4-yl]methyl]pyrimidin-4-one with MolForge

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Related Compounds

6-tert-butyl-3-[(1-imidazo[1,2-b]pyridazin-6-ylpiperidin-4-yl)methyl]pyrimidin-4-one
CID 126944416
6-tert-butyl-3-[[1-(3-cyclobutyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944599
6-tert-butyl-3-[[1-(1-methylbenzimidazol-2-yl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944389
6-tert-butyl-3-[[1-(2-methylpyrido[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944688
3-[[1-(2-cyclopropylpyrimidin-4-yl)piperidin-4-yl]methyl]-7-methoxyquinazolin-4-one
CID 154581284
6-tert-butyl-3-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944619
6-tert-butyl-3-[[1-(2-oxo-1H-pyrazin-3-yl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944613
6-tert-butyl-3-[(1-pyrido[2,3-d]pyrimidin-4-ylpiperidin-4-yl)methyl]pyrimidin-4-one
CID 126944686
3-[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]pyrazine-2-carbonitrile
CID 126944336
3-[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]-1-cyclopropylpyrazin-2-one
CID 126944666
6-tert-butyl-3-[[1-(6-methyl-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-3-yl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944699
6-(difluoromethyl)-3-[[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126943949

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-[[1-(2-cyclopropylpyrimidin-4-yl)piperidin-4-yl]methyl]pyrimidin-4-one?
The IUPAC name of 6-tert-butyl-3-[[1-(2-cyclopropylpyrimidin-4-yl)piperidin-4-yl]methyl]pyrimidin-4-one (CID 126944617) is 6-tert-butyl-3-[[1-(2-cyclopropylpyrimidin-4-yl)piperidin-4-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 6-tert-butyl-3-[[1-(2-cyclopropylpyrimidin-4-yl)piperidin-4-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 6-tert-butyl-3-[[1-(2-cyclopropylpyrimidin-4-yl)piperidin-4-yl]methyl]pyrimidin-4-one is CC(C)(C)c1cc(=O)n(CC2CCN(c3ccnc(C4CC4)n3)CC2)cn1.
What is the InChIKey of 6-tert-butyl-3-[[1-(2-cyclopropylpyrimidin-4-yl)piperidin-4-yl]methyl]pyrimidin-4-one?
The InChIKey is NXJRBMNDDFNKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O/c1-21(2,3)17-12-19(27)26(14-23-17)13-15-7-10-25(11-8-15)18-6-9-22-20(24-18)16-4-5-16/h6,9,12,14-16H,4-5,7-8,10-11,13H2,1-3H3.
What are the key properties of 6-tert-butyl-3-[[1-(2-cyclopropylpyrimidin-4-yl)piperidin-4-yl]methyl]pyrimidin-4-one?
6-tert-butyl-3-[[1-(2-cyclopropylpyrimidin-4-yl)piperidin-4-yl]methyl]pyrimidin-4-one has a molecular weight of 367.50 g/mol, XLogP of 3.12, 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-(2-cyclopropylpyrimidin-4-yl)piperidin-4-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 126944617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).