N-[1-[1-benzyl-5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]propyl]-4-bromo-N-[2-(methylamino)ethyl]benzamide

C25H25Br2F3N4O2 — CID 10077729

IUPACN-[1-[1-benzyl-5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]propyl]-4-bromo-N-[2-(methylamino)ethyl]benzamide
SMILESCCC(c1nc(C(F)(F)F)c(Br)c(=O)n1Cc1ccccc1)N(CCNC)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C25H25Br2F3N4O2/c1-3-19(33(14-13-31-2)23(35)17-9-11-18(26)12-10-17)22-32-21(25(28,29)30)20(27)24(36)34(22)15-16-7-5-4-6-8-16/h4-12,19,31H,3,13-15H2,1-2H3
InChIKeyFMNRURPWCQGTIQ-UHFFFAOYSA-N
MW630.30 g/mol
LogP5.65
Rot. Bonds9

About N-[1-[1-benzyl-5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]propyl]-4-bromo-N-[2-(methylamino)ethyl]benzamide

N-[1-[1-benzyl-5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]propyl]-4-bromo-N-[2-(methylamino)ethyl]benzamide (PubChem CID 10077729) has the molecular formula C25H25Br2F3N4O2 and a molecular weight of 630.30 g/mol. Its IUPAC name is N-[1-[1-benzyl-5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]propyl]-4-bromo-N-[2-(methylamino)ethyl]benzamide.

Molecular Properties

Compound NameN-[1-[1-benzyl-5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]propyl]-4-bromo-N-[2-(methylamino)ethyl]benzamide
PubChem CID10077729
Molecular FormulaC25H25Br2F3N4O2
Molecular Weight630.30 g/mol
Exact Mass628.03
IUPAC NameN-[1-[1-benzyl-5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]propyl]-4-bromo-N-[2-(methylamino)ethyl]benzamide
SMILESCCC(c1nc(C(F)(F)F)c(Br)c(=O)n1Cc1ccccc1)N(CCNC)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C25H25Br2F3N4O2/c1-3-19(33(14-13-31-2)23(35)17-9-11-18(26)12-10-17)22-32-21(25(28,29)30)20(27)24(36)34(22)15-16-7-5-4-6-8-16/h4-12,19,31H,3,13-15H2,1-2H3
InChIKeyFMNRURPWCQGTIQ-UHFFFAOYSA-N
XLogP5.65
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.30
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[1-[1-benzyl-5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]propyl]-4-bromo-N-[2-(methylamino)ethyl]benzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-benzyl-5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]propyl]-4-bromo-N-[2-(methylamino)ethyl]benzamide?
The IUPAC name of N-[1-[1-benzyl-5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]propyl]-4-bromo-N-[2-(methylamino)ethyl]benzamide (CID 10077729) is N-[1-[1-benzyl-5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]propyl]-4-bromo-N-[2-(methylamino)ethyl]benzamide.
What is the SMILES notation for N-[1-[1-benzyl-5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]propyl]-4-bromo-N-[2-(methylamino)ethyl]benzamide?
The canonical SMILES for N-[1-[1-benzyl-5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]propyl]-4-bromo-N-[2-(methylamino)ethyl]benzamide is CCC(c1nc(C(F)(F)F)c(Br)c(=O)n1Cc1ccccc1)N(CCNC)C(=O)c1ccc(Br)cc1.
What is the InChIKey of N-[1-[1-benzyl-5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]propyl]-4-bromo-N-[2-(methylamino)ethyl]benzamide?
The InChIKey is FMNRURPWCQGTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Br2F3N4O2/c1-3-19(33(14-13-31-2)23(35)17-9-11-18(26)12-10-17)22-32-21(25(28,29)30)20(27)24(36)34(22)15-16-7-5-4-6-8-16/h4-12,19,31H,3,13-15H2,1-2H3.
What are the key properties of N-[1-[1-benzyl-5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]propyl]-4-bromo-N-[2-(methylamino)ethyl]benzamide?
N-[1-[1-benzyl-5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]propyl]-4-bromo-N-[2-(methylamino)ethyl]benzamide has a molecular weight of 630.30 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-benzyl-5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]propyl]-4-bromo-N-[2-(methylamino)ethyl]benzamide is sourced from PubChem (CID 10077729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).