3-[[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]methyl]quinazolin-4-one

C18H18BrN5O — CID 138988371

IUPAC3-[[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]methyl]quinazolin-4-one
SMILESO=c1c2ccccc2ncn1CC1CCN(c2ncc(Br)cn2)CC1
InChIInChI=1S/C18H18BrN5O/c19-14-9-20-18(21-10-14)23-7-5-13(6-8-23)11-24-12-22-16-4-2-1-3-15(16)17(24)25/h1-4,9-10,12-13H,5-8,11H2
InChIKeyZCNWPYOEEICLIO-UHFFFAOYSA-N
MW400.28 g/mol
LogP2.87
Rot. Bonds3

About 3-[[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]methyl]quinazolin-4-one

3-[[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]methyl]quinazolin-4-one (PubChem CID 138988371) has the molecular formula C18H18BrN5O and a molecular weight of 400.28 g/mol. Its IUPAC name is 3-[[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]methyl]quinazolin-4-one
PubChem CID138988371
Molecular FormulaC18H18BrN5O
Molecular Weight400.28 g/mol
Exact Mass399.07
IUPAC Name3-[[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]methyl]quinazolin-4-one
SMILESO=c1c2ccccc2ncn1CC1CCN(c2ncc(Br)cn2)CC1
InChIInChI=1S/C18H18BrN5O/c19-14-9-20-18(21-10-14)23-7-5-13(6-8-23)11-24-12-22-16-4-2-1-3-15(16)17(24)25/h1-4,9-10,12-13H,5-8,11H2
InChIKeyZCNWPYOEEICLIO-UHFFFAOYSA-N
XLogP2.87
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[1-(3-methoxypyrazin-2-yl)piperidin-4-yl]methyl]quinazolin-4-one
CID 154830140
3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]quinazolin-4-one
CID 139023691
3-[[1-(6-chloroquinoxalin-2-yl)piperidin-4-yl]methyl]quinazolin-4-one
CID 154883282
3-[[1-(oxane-4-carbonyl)piperidin-4-yl]methyl]quinazolin-4-one
CID 138989035
7-methoxy-3-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]quinazolin-4-one
CID 154581150
3-[[1-(5-methylpyrazine-2-carbonyl)piperidin-4-yl]methyl]quinazolin-4-one
CID 138988468
7-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-(cyclopropylmethyl)quinazolin-4-one
CID 126897722
3-[[1-(2-oxopiperidin-3-yl)piperidin-4-yl]methyl]quinazolin-4-one
CID 139022973
3-[[1-(3-methylphenyl)sulfonylpiperidin-4-yl]methyl]quinazolin-4-one
CID 138988736
3-(oxiran-2-ylmethyl)quinazolin-4-one
CID 12905622
7-methoxy-3-[(1-quinoxalin-2-ylpiperidin-4-yl)methyl]quinazolin-4-one
CID 154581310
3-[[(1R)-2,2-dichlorocyclopropyl]methyl]quinazolin-4-one
CID 9138172

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]methyl]quinazolin-4-one?
The IUPAC name of 3-[[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]methyl]quinazolin-4-one (CID 138988371) is 3-[[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 3-[[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]methyl]quinazolin-4-one?
The canonical SMILES for 3-[[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]methyl]quinazolin-4-one is O=c1c2ccccc2ncn1CC1CCN(c2ncc(Br)cn2)CC1.
What is the InChIKey of 3-[[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]methyl]quinazolin-4-one?
The InChIKey is ZCNWPYOEEICLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN5O/c19-14-9-20-18(21-10-14)23-7-5-13(6-8-23)11-24-12-22-16-4-2-1-3-15(16)17(24)25/h1-4,9-10,12-13H,5-8,11H2.
What are the key properties of 3-[[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]methyl]quinazolin-4-one?
3-[[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]methyl]quinazolin-4-one has a molecular weight of 400.28 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 138988371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).