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

C33H32BrCl2F3N8O2 — CID 158603026

IUPAC1-[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
SMILESNc1ncc(Cc2ccc(Br)cc2Cl)c(N2CCC(=O)CC2)n1.Nc1ncc(Cc2ccc(C(F)(F)F)cc2Cl)c(N2CCC(=O)CC2)n1
InChIInChI=1S/C17H16ClF3N4O.C16H16BrClN4O/c18-14-8-12(17(19,20)21)2-1-10(14)7-11-9-23-16(22)24-15(11)25-5-3-13(26)4-6-25;17-12-2-1-10(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,(H2,22,23,24);1-2,8-9H,3-7H2,(H2,19,20,21)
InChIKeyHVWJWTIKLCHZFT-UHFFFAOYSA-N
MW780.48 g/mol
LogP6.73
Rot. Bonds6

About 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

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 (PubChem CID 158603026) has the molecular formula C33H32BrCl2F3N8O2 and a molecular weight of 780.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID158603026
Molecular FormulaC33H32BrCl2F3N8O2
Molecular Weight780.48 g/mol
Exact Mass778.12
IUPAC Name1-[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
SMILESNc1ncc(Cc2ccc(Br)cc2Cl)c(N2CCC(=O)CC2)n1.Nc1ncc(Cc2ccc(C(F)(F)F)cc2Cl)c(N2CCC(=O)CC2)n1
InChIInChI=1S/C17H16ClF3N4O.C16H16BrClN4O/c18-14-8-12(17(19,20)21)2-1-10(14)7-11-9-23-16(22)24-15(11)25-5-3-13(26)4-6-25;17-12-2-1-10(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,(H2,22,23,24);1-2,8-9H,3-7H2,(H2,19,20,21)
InChIKeyHVWJWTIKLCHZFT-UHFFFAOYSA-N
XLogP6.73
TPSA144.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.48
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-amino-5-[(4-bromo-2-chlorophenyl)methyl]pyrimidin-4-yl]piperidin-4-one
CID 22380519
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
2-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]aniline;ethane
CID 144833057
4-[(4-bromo-2-chlorophenyl)methyl]-6-chloropyridine-3-carboxylic acid
CID 59636599
1-[2-(hydroxymethyl)-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-one
CID 155808383
1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-amine
CID 176884665
6-(trifluoromethyl)quinazolin-2-amine
CID 10584686
1-[2-chloro-4-(trifluoromethyl)phenyl]piperidine-2,4-dione
CID 79515454
2-amino-4-chloro-7-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 162767113
2-chloro-1-ethyl-4-(trifluoromethyl)benzene;ethane
CID 144611727
4-bromo-N,N-bis[[2-chloro-4-(trifluoromethyl)phenyl]methyl]aniline
CID 171614624

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1ncc(Cc2ccc(Br)cc2Cl)c(N2CCC(=O)CC2)n1.Nc1ncc(Cc2ccc(C(F)(F)F)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;1-[2-amino-5-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperidin-4-one?
The InChIKey is HVWJWTIKLCHZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N4O.C16H16BrClN4O/c18-14-8-12(17(19,20)21)2-1-10(14)7-11-9-23-16(22)24-15(11)25-5-3-13(26)4-6-25;17-12-2-1-10(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,(H2,22,23,24);1-2,8-9H,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-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperidin-4-one?
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 has a molecular weight of 780.48 g/mol, XLogP of 6.73, 6 rotatable bonds, 2 hydrogen bond donors, and 10 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;1-[2-amino-5-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperidin-4-one is sourced from PubChem (CID 158603026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).