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

C16H16BrClN4O — CID 22380519

IUPAC1-[2-amino-5-[(4-bromo-2-chlorophenyl)methyl]pyrimidin-4-yl]piperidin-4-one
SMILESNc1ncc(Cc2ccc(Br)cc2Cl)c(N2CCC(=O)CC2)n1
InChIInChI=1S/C16H16BrClN4O/c17-12-2-1-10(14(18)8-12)7-11-9-20-16(19)21-15(11)22-5-3-13(23)4-6-22/h1-2,8-9H,3-7H2,(H2,19,20,21)
InChIKeyQNTSGIHJDBCGDZ-UHFFFAOYSA-N
MW395.69 g/mol
LogP3.23
Rot. Bonds3

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

1-[2-amino-5-[(4-bromo-2-chlorophenyl)methyl]pyrimidin-4-yl]piperidin-4-one (PubChem CID 22380519) has the molecular formula C16H16BrClN4O and a molecular weight of 395.69 g/mol. Its IUPAC name is 1-[2-amino-5-[(4-bromo-2-chlorophenyl)methyl]pyrimidin-4-yl]piperidin-4-one.

Molecular Properties

Compound Name1-[2-amino-5-[(4-bromo-2-chlorophenyl)methyl]pyrimidin-4-yl]piperidin-4-one
PubChem CID22380519
Molecular FormulaC16H16BrClN4O
Molecular Weight395.69 g/mol
Exact Mass394.02
IUPAC Name1-[2-amino-5-[(4-bromo-2-chlorophenyl)methyl]pyrimidin-4-yl]piperidin-4-one
SMILESNc1ncc(Cc2ccc(Br)cc2Cl)c(N2CCC(=O)CC2)n1
InChIInChI=1S/C16H16BrClN4O/c17-12-2-1-10(14(18)8-12)7-11-9-20-16(19)21-15(11)22-5-3-13(23)4-6-22/h1-2,8-9H,3-7H2,(H2,19,20,21)
InChIKeyQNTSGIHJDBCGDZ-UHFFFAOYSA-N
XLogP3.23
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.69
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-amino-5-[(4-bromo-2-chlorophenyl)methyl]pyrimidin-4-yl]piperidin-4-one;1-[2-amino-5-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperidin-4-one
CID 158603026
1-[2-amino-5-[(4-bromophenyl)methyl]pyrimidin-4-yl]piperidin-4-one
CID 22380539
1-(5-bromo-2-chlorophenyl)piperidin-4-one
CID 62915587
4-[(4-bromo-2-chlorophenyl)methyl]-6-chloropyridine-3-carboxylic acid
CID 59636599
5-[(4-bromo-2-chlorophenyl)methyl]-1,3-thiazol-2-amine
CID 16778529
[(3R)-1-(2-amino-5-chloropyrimidin-4-yl)-6-bromo-3-methyl-2H-indol-3-yl]methanol
CID 58221276
5-ethyl-4-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-2-amine
CID 72856835
4-[[2-amino-4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]phenol;4-(4-methylpiperazin-1-yl)-5-[(4-propan-2-ylphenyl)methyl]pyrimidin-2-amine
CID 158497393
4-[(4-bromo-2-chlorophenyl)methyl]-5,6-dichloropyridine-3-carboxylic acid
CID 59636559
5-[(4-bromo-2-methoxyphenyl)methyl]-4-methylpyrimidin-2-amine
CID 123365663
3-[(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-6-bromochromen-4-one
CID 24910446
5-[(2-chlorophenyl)methyl]pyrimidine-2,4-diamine
CID 10752197

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-5-[(4-bromo-2-chlorophenyl)methyl]pyrimidin-4-yl]piperidin-4-one?
The IUPAC name of 1-[2-amino-5-[(4-bromo-2-chlorophenyl)methyl]pyrimidin-4-yl]piperidin-4-one (CID 22380519) is 1-[2-amino-5-[(4-bromo-2-chlorophenyl)methyl]pyrimidin-4-yl]piperidin-4-one.
What is the SMILES notation for 1-[2-amino-5-[(4-bromo-2-chlorophenyl)methyl]pyrimidin-4-yl]piperidin-4-one?
The canonical SMILES for 1-[2-amino-5-[(4-bromo-2-chlorophenyl)methyl]pyrimidin-4-yl]piperidin-4-one is Nc1ncc(Cc2ccc(Br)cc2Cl)c(N2CCC(=O)CC2)n1.
What is the InChIKey of 1-[2-amino-5-[(4-bromo-2-chlorophenyl)methyl]pyrimidin-4-yl]piperidin-4-one?
The InChIKey is QNTSGIHJDBCGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClN4O/c17-12-2-1-10(14(18)8-12)7-11-9-20-16(19)21-15(11)22-5-3-13(23)4-6-22/h1-2,8-9H,3-7H2,(H2,19,20,21).
What are the key properties of 1-[2-amino-5-[(4-bromo-2-chlorophenyl)methyl]pyrimidin-4-yl]piperidin-4-one?
1-[2-amino-5-[(4-bromo-2-chlorophenyl)methyl]pyrimidin-4-yl]piperidin-4-one has a molecular weight of 395.69 g/mol, XLogP of 3.23, 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-bromo-2-chlorophenyl)methyl]pyrimidin-4-yl]piperidin-4-one is sourced from PubChem (CID 22380519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).