4-[1-[1-benzyl-5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperazine-1-carboxamide

C20H23BrF3N5O2 — CID 10029002

IUPAC4-[1-[1-benzyl-5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperazine-1-carboxamide
SMILESCCC(c1nc(C(F)(F)F)c(Br)c(=O)n1Cc1ccccc1)N1CCN(C(N)=O)CC1
InChIInChI=1S/C20H23BrF3N5O2/c1-2-14(27-8-10-28(11-9-27)19(25)31)17-26-16(20(22,23)24)15(21)18(30)29(17)12-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3,(H2,25,31)
InChIKeyJVAPMJGOFHDQTI-UHFFFAOYSA-N
MW502.34 g/mol
LogP3.22
Rot. Bonds5

About 4-[1-[1-benzyl-5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperazine-1-carboxamide

4-[1-[1-benzyl-5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperazine-1-carboxamide (PubChem CID 10029002) has the molecular formula C20H23BrF3N5O2 and a molecular weight of 502.34 g/mol. Its IUPAC name is 4-[1-[1-benzyl-5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[1-[1-benzyl-5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperazine-1-carboxamide
PubChem CID10029002
Molecular FormulaC20H23BrF3N5O2
Molecular Weight502.34 g/mol
Exact Mass501.10
IUPAC Name4-[1-[1-benzyl-5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperazine-1-carboxamide
SMILESCCC(c1nc(C(F)(F)F)c(Br)c(=O)n1Cc1ccccc1)N1CCN(C(N)=O)CC1
InChIInChI=1S/C20H23BrF3N5O2/c1-2-14(27-8-10-28(11-9-27)19(25)31)17-26-16(20(22,23)24)15(21)18(30)29(17)12-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3,(H2,25,31)
InChIKeyJVAPMJGOFHDQTI-UHFFFAOYSA-N
XLogP3.22
TPSA84.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.34
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzyl-2-[1-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]propyl]quinazolin-4-one
CID 42714912
3-benzyl-2-[1-[4-(cyclohexanecarbonyl)piperazin-1-yl]propyl]quinazolin-4-one
CID 42714908
2-[1-[4-(2,2-dichloroacetyl)piperazin-1-yl]propyl]-3-propylquinazolin-4-one
CID 42715229
3-ethyl-2-[1-[4-(3-phenylpropanoyl)piperazin-1-yl]propyl]quinazolin-4-one
CID 42714780
2-[4-[1-(3-benzyl-4-oxothieno[2,3-d]pyrimidin-2-yl)propyl]piperazin-1-yl]acetic acid
CID 10216586
3-benzyl-6-fluoro-2-[1-(4-methylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one
CID 10237664
5-benzyl-3-fluoro-6-[1-(4-methylpiperazin-1-yl)propyl]-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 10150545
2-[1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]propyl]-3-ethylquinazolin-4-one
CID 42714771
3-(2-methoxyethyl)-2-[1-(4-propanoylpiperazin-1-yl)propyl]quinazolin-4-one
CID 42714988
3-benzyl-2-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]propyl]quinazolin-4-one
CID 42714917
6-benzyl-2-chloro-5-(1-piperazin-1-ylpropyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-one
CID 10194350
[4-[(1S)-1-(1-benzyltetrazol-5-yl)propyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 1445983

Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-benzyl-5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperazine-1-carboxamide?
The IUPAC name of 4-[1-[1-benzyl-5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperazine-1-carboxamide (CID 10029002) is 4-[1-[1-benzyl-5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[1-[1-benzyl-5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[1-[1-benzyl-5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperazine-1-carboxamide is CCC(c1nc(C(F)(F)F)c(Br)c(=O)n1Cc1ccccc1)N1CCN(C(N)=O)CC1.
What is the InChIKey of 4-[1-[1-benzyl-5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperazine-1-carboxamide?
The InChIKey is JVAPMJGOFHDQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrF3N5O2/c1-2-14(27-8-10-28(11-9-27)19(25)31)17-26-16(20(22,23)24)15(21)18(30)29(17)12-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3,(H2,25,31).
What are the key properties of 4-[1-[1-benzyl-5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperazine-1-carboxamide?
4-[1-[1-benzyl-5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperazine-1-carboxamide has a molecular weight of 502.34 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-benzyl-5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperazine-1-carboxamide is sourced from PubChem (CID 10029002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).