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

C21H20F3N5O2 — CID 164625916

IUPAC4-[[4-[(2-methoxyphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3ccccc3OC)n2)cc1
InChIInChI=1S/C21H20F3N5O2/c1-25-19(30)13-7-9-15(10-8-13)28-20-27-12-16(21(22,23)24)18(29-20)26-11-14-5-3-4-6-17(14)31-2/h3-10,12H,11H2,1-2H3,(H,25,30)(H2,26,27,28,29)
InChIKeyVHVMTTWTTMSDAL-UHFFFAOYSA-N
MW431.42 g/mol
LogP4.22
Rot. Bonds7

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

4-[[4-[(2-methoxyphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide (PubChem CID 164625916) has the molecular formula C21H20F3N5O2 and a molecular weight of 431.42 g/mol. Its IUPAC name is 4-[[4-[(2-methoxyphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[4-[(2-methoxyphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide
PubChem CID164625916
Molecular FormulaC21H20F3N5O2
Molecular Weight431.42 g/mol
Exact Mass431.16
IUPAC Name4-[[4-[(2-methoxyphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3ccccc3OC)n2)cc1
InChIInChI=1S/C21H20F3N5O2/c1-25-19(30)13-7-9-15(10-8-13)28-20-27-12-16(21(22,23)24)18(29-20)26-11-14-5-3-4-6-17(14)31-2/h3-10,12H,11H2,1-2H3,(H,25,30)(H2,26,27,28,29)
InChIKeyVHVMTTWTTMSDAL-UHFFFAOYSA-N
XLogP4.22
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Bms-986202
CID 155981972
Ro3280
CID 25015677
N-(2-hydroxyethyl)-3-(6-((4-(trifluoromethoxy)phenyl)amino)-4-pyrimidinyl)benzamide
CID 44129660
Gne-7915
CID 58539171
Gnf-2
CID 5311510
HG-10-102-01
CID 58539301
4-methyl-3-((3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yl)oxy)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16108977
(4-{[4-(Cyclopropylamino)-5-(Trifluoromethyl)pyrimidin-2-Yl]amino}-2-Fluoro-5-Methoxyphenyl)(Morpholin-4-Yl)methanone
CID 71451847
Pyrido[2,3-d]pyrimidin-7-one deriv. 28
CID 5328641
2-(4-(2-diethylaminoethoxy)phenylamino)-8-ethyl-6-phenyl-8H-pyrido(2,3-d)pyrimidin-7-one
CID 5328650
4-({5-Bromo-4-[(4-methoxyphenyl)amino]pyrimidin-2-yl}amino)benzoic acid
CID 10321590
5-(2-(2-aminopyrimidin-5-yl)ethynyl)-2-methoxy-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)benzamide
CID 11620207

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2-methoxyphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide?
The IUPAC name of 4-[[4-[(2-methoxyphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide (CID 164625916) is 4-[[4-[(2-methoxyphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 4-[[4-[(2-methoxyphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide?
The canonical SMILES for 4-[[4-[(2-methoxyphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide is CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3ccccc3OC)n2)cc1.
What is the InChIKey of 4-[[4-[(2-methoxyphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide?
The InChIKey is VHVMTTWTTMSDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O2/c1-25-19(30)13-7-9-15(10-8-13)28-20-27-12-16(21(22,23)24)18(29-20)26-11-14-5-3-4-6-17(14)31-2/h3-10,12H,11H2,1-2H3,(H,25,30)(H2,26,27,28,29).
What are the key properties of 4-[[4-[(2-methoxyphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide?
4-[[4-[(2-methoxyphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide has a molecular weight of 431.42 g/mol, XLogP of 4.22, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2-methoxyphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 164625916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).