2-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-N-(1,2,2-trifluoroethyl)benzamide

C22H21BrF3N5O4 — CID 175357093

IUPAC2-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-N-(1,2,2-trifluoroethyl)benzamide
SMILESCOc1cc(Nc2ncc(Br)c(Nc3ccccc3C(=O)NC(F)C(F)F)n2)cc(OC)c1OC
InChIInChI=1S/C22H21BrF3N5O4/c1-33-15-8-11(9-16(34-2)17(15)35-3)28-22-27-10-13(23)20(31-22)29-14-7-5-4-6-12(14)21(32)30-19(26)18(24)25/h4-10,18-19H,1-3H3,(H,30,32)(H2,27,28,29,31)
InChIKeyJIEKNJGKCPRBCW-UHFFFAOYSA-N
MW556.34 g/mol
LogP5.04
Rot. Bonds10

About 2-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-N-(1,2,2-trifluoroethyl)benzamide

2-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-N-(1,2,2-trifluoroethyl)benzamide (PubChem CID 175357093) has the molecular formula C22H21BrF3N5O4 and a molecular weight of 556.34 g/mol. Its IUPAC name is 2-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-N-(1,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name2-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-N-(1,2,2-trifluoroethyl)benzamide
PubChem CID175357093
Molecular FormulaC22H21BrF3N5O4
Molecular Weight556.34 g/mol
Exact Mass555.07
IUPAC Name2-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-N-(1,2,2-trifluoroethyl)benzamide
SMILESCOc1cc(Nc2ncc(Br)c(Nc3ccccc3C(=O)NC(F)C(F)F)n2)cc(OC)c1OC
InChIInChI=1S/C22H21BrF3N5O4/c1-33-15-8-11(9-16(34-2)17(15)35-3)28-22-27-10-13(23)20(31-22)29-14-7-5-4-6-12(14)21(32)30-19(26)18(24)25/h4-10,18-19H,1-3H3,(H,30,32)(H2,27,28,29,31)
InChIKeyJIEKNJGKCPRBCW-UHFFFAOYSA-N
XLogP5.04
TPSA106.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.34
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-N-(1,2,2-trifluoroethyl)benzamide?
The IUPAC name of 2-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-N-(1,2,2-trifluoroethyl)benzamide (CID 175357093) is 2-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-N-(1,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 2-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-N-(1,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 2-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-N-(1,2,2-trifluoroethyl)benzamide is COc1cc(Nc2ncc(Br)c(Nc3ccccc3C(=O)NC(F)C(F)F)n2)cc(OC)c1OC.
What is the InChIKey of 2-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-N-(1,2,2-trifluoroethyl)benzamide?
The InChIKey is JIEKNJGKCPRBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrF3N5O4/c1-33-15-8-11(9-16(34-2)17(15)35-3)28-22-27-10-13(23)20(31-22)29-14-7-5-4-6-12(14)21(32)30-19(26)18(24)25/h4-10,18-19H,1-3H3,(H,30,32)(H2,27,28,29,31).
What are the key properties of 2-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-N-(1,2,2-trifluoroethyl)benzamide?
2-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-N-(1,2,2-trifluoroethyl)benzamide has a molecular weight of 556.34 g/mol, XLogP of 5.04, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-N-(1,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 175357093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).