3-[[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one

C17H22ClN5O — CID 126942109

IUPAC3-[[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one
SMILESCC(C)c1cc(=O)n(CC2CCN(c3ncc(Cl)cn3)CC2)cn1
InChIInChI=1S/C17H22ClN5O/c1-12(2)15-7-16(24)23(11-21-15)10-13-3-5-22(6-4-13)17-19-8-14(18)9-20-17/h7-9,11-13H,3-6,10H2,1-2H3
InChIKeyUCWZKJNOLHWJEL-UHFFFAOYSA-N
MW347.85 g/mol
LogP2.73
Rot. Bonds4

About 3-[[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one

3-[[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one (PubChem CID 126942109) has the molecular formula C17H22ClN5O and a molecular weight of 347.85 g/mol. Its IUPAC name is 3-[[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one
PubChem CID126942109
Molecular FormulaC17H22ClN5O
Molecular Weight347.85 g/mol
Exact Mass347.15
IUPAC Name3-[[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one
SMILESCC(C)c1cc(=O)n(CC2CCN(c3ncc(Cl)cn3)CC2)cn1
InChIInChI=1S/C17H22ClN5O/c1-12(2)15-7-16(24)23(11-21-15)10-13-3-5-22(6-4-13)17-19-8-14(18)9-20-17/h7-9,11-13H,3-6,10H2,1-2H3
InChIKeyUCWZKJNOLHWJEL-UHFFFAOYSA-N
XLogP2.73
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one with MolForge

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Related Compounds

3-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one
CID 126942124
3-[[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one
CID 126944124
6-propan-2-yl-3-[[1-(1,3,4-thiadiazol-2-yl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126942387
3-[[1-(1,2-oxazol-4-ylmethyl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one
CID 126942298
3-[(1-phthalazin-1-ylpiperidin-4-yl)methyl]-6-propan-2-ylpyrimidin-4-one
CID 126942191
3-[[1-(2-cyclopropyl-6-methylpyrimidin-4-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one
CID 126942171
1,5-dimethyl-6-[4-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-4-one
CID 126942431
3-[[1-(1-cyclopropyl-2-oxopyrrolidin-3-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one
CID 126942335
3-[[1-(1,2-oxazol-4-ylsulfonyl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one
CID 126942181
6-propan-2-yl-3-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126942129
3-[[1-(6-fluoroquinazolin-4-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one
CID 126942420
3-[[1-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one
CID 126942429

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one?
The IUPAC name of 3-[[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one (CID 126942109) is 3-[[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one.
What is the SMILES notation for 3-[[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one?
The canonical SMILES for 3-[[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one is CC(C)c1cc(=O)n(CC2CCN(c3ncc(Cl)cn3)CC2)cn1.
What is the InChIKey of 3-[[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one?
The InChIKey is UCWZKJNOLHWJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5O/c1-12(2)15-7-16(24)23(11-21-15)10-13-3-5-22(6-4-13)17-19-8-14(18)9-20-17/h7-9,11-13H,3-6,10H2,1-2H3.
What are the key properties of 3-[[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one?
3-[[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one has a molecular weight of 347.85 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one is sourced from PubChem (CID 126942109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).