4-[[4-[(2-bromophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide

C20H17BrF3N5O — CID 164618362

IUPAC4-[[4-[(2-bromophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3ccccc3Br)n2)cc1
InChIInChI=1S/C20H17BrF3N5O/c1-25-18(30)12-6-8-14(9-7-12)28-19-27-11-15(20(22,23)24)17(29-19)26-10-13-4-2-3-5-16(13)21/h2-9,11H,10H2,1H3,(H,25,30)(H2,26,27,28,29)
InChIKeyKOFDWRLTLKILOG-UHFFFAOYSA-N
MW480.29 g/mol
LogP4.97
Rot. Bonds6

About 4-[[4-[(2-bromophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide

4-[[4-[(2-bromophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide (PubChem CID 164618362) has the molecular formula C20H17BrF3N5O and a molecular weight of 480.29 g/mol. Its IUPAC name is 4-[[4-[(2-bromophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[4-[(2-bromophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide
PubChem CID164618362
Molecular FormulaC20H17BrF3N5O
Molecular Weight480.29 g/mol
Exact Mass479.06
IUPAC Name4-[[4-[(2-bromophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3ccccc3Br)n2)cc1
InChIInChI=1S/C20H17BrF3N5O/c1-25-18(30)12-6-8-14(9-7-12)28-19-27-11-15(20(22,23)24)17(29-19)26-10-13-4-2-3-5-16(13)21/h2-9,11H,10H2,1H3,(H,25,30)(H2,26,27,28,29)
InChIKeyKOFDWRLTLKILOG-UHFFFAOYSA-N
XLogP4.97
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.29
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2-bromophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide?
The IUPAC name of 4-[[4-[(2-bromophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide (CID 164618362) is 4-[[4-[(2-bromophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 4-[[4-[(2-bromophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide?
The canonical SMILES for 4-[[4-[(2-bromophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide is CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3ccccc3Br)n2)cc1.
What is the InChIKey of 4-[[4-[(2-bromophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide?
The InChIKey is KOFDWRLTLKILOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrF3N5O/c1-25-18(30)12-6-8-14(9-7-12)28-19-27-11-15(20(22,23)24)17(29-19)26-10-13-4-2-3-5-16(13)21/h2-9,11H,10H2,1H3,(H,25,30)(H2,26,27,28,29).
What are the key properties of 4-[[4-[(2-bromophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide?
4-[[4-[(2-bromophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide has a molecular weight of 480.29 g/mol, XLogP of 4.97, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2-bromophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 164618362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).