1-[2-amino-5-[(4-bromophenyl)methyl]pyrimidin-4-yl]piperidin-4-one

C16H17BrN4O — CID 22380539

IUPAC1-[2-amino-5-[(4-bromophenyl)methyl]pyrimidin-4-yl]piperidin-4-one
SMILESNc1ncc(Cc2ccc(Br)cc2)c(N2CCC(=O)CC2)n1
InChIInChI=1S/C16H17BrN4O/c17-13-3-1-11(2-4-13)9-12-10-19-16(18)20-15(12)21-7-5-14(22)6-8-21/h1-4,10H,5-9H2,(H2,18,19,20)
InChIKeyXTGCAFJJANFPJK-UHFFFAOYSA-N
MW361.24 g/mol
LogP2.58
Rot. Bonds3

About 1-[2-amino-5-[(4-bromophenyl)methyl]pyrimidin-4-yl]piperidin-4-one

1-[2-amino-5-[(4-bromophenyl)methyl]pyrimidin-4-yl]piperidin-4-one (PubChem CID 22380539) has the molecular formula C16H17BrN4O and a molecular weight of 361.24 g/mol. Its IUPAC name is 1-[2-amino-5-[(4-bromophenyl)methyl]pyrimidin-4-yl]piperidin-4-one.

Molecular Properties

Compound Name1-[2-amino-5-[(4-bromophenyl)methyl]pyrimidin-4-yl]piperidin-4-one
PubChem CID22380539
Molecular FormulaC16H17BrN4O
Molecular Weight361.24 g/mol
Exact Mass360.06
IUPAC Name1-[2-amino-5-[(4-bromophenyl)methyl]pyrimidin-4-yl]piperidin-4-one
SMILESNc1ncc(Cc2ccc(Br)cc2)c(N2CCC(=O)CC2)n1
InChIInChI=1S/C16H17BrN4O/c17-13-3-1-11(2-4-13)9-12-10-19-16(18)20-15(12)21-7-5-14(22)6-8-21/h1-4,10H,5-9H2,(H2,18,19,20)
InChIKeyXTGCAFJJANFPJK-UHFFFAOYSA-N
XLogP2.58
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-5-[(4-bromophenyl)methyl]pyrimidin-4-yl]piperidin-4-one?
The IUPAC name of 1-[2-amino-5-[(4-bromophenyl)methyl]pyrimidin-4-yl]piperidin-4-one (CID 22380539) is 1-[2-amino-5-[(4-bromophenyl)methyl]pyrimidin-4-yl]piperidin-4-one.
What is the SMILES notation for 1-[2-amino-5-[(4-bromophenyl)methyl]pyrimidin-4-yl]piperidin-4-one?
The canonical SMILES for 1-[2-amino-5-[(4-bromophenyl)methyl]pyrimidin-4-yl]piperidin-4-one is Nc1ncc(Cc2ccc(Br)cc2)c(N2CCC(=O)CC2)n1.
What is the InChIKey of 1-[2-amino-5-[(4-bromophenyl)methyl]pyrimidin-4-yl]piperidin-4-one?
The InChIKey is XTGCAFJJANFPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4O/c17-13-3-1-11(2-4-13)9-12-10-19-16(18)20-15(12)21-7-5-14(22)6-8-21/h1-4,10H,5-9H2,(H2,18,19,20).
What are the key properties of 1-[2-amino-5-[(4-bromophenyl)methyl]pyrimidin-4-yl]piperidin-4-one?
1-[2-amino-5-[(4-bromophenyl)methyl]pyrimidin-4-yl]piperidin-4-one has a molecular weight of 361.24 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-5-[(4-bromophenyl)methyl]pyrimidin-4-yl]piperidin-4-one is sourced from PubChem (CID 22380539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).