3-[[4-[4-(2-methylphenoxy)-3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzamide

C25H20F3N5O2 — CID 44532680

IUPAC3-[[4-[4-(2-methylphenoxy)-3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzamide
SMILESCc1ccccc1Oc1ccc(Nc2ccnc(Nc3cccc(C(N)=O)c3)n2)cc1C(F)(F)F
InChIInChI=1S/C25H20F3N5O2/c1-15-5-2-3-8-20(15)35-21-10-9-18(14-19(21)25(26,27)28)31-22-11-12-30-24(33-22)32-17-7-4-6-16(13-17)23(29)34/h2-14H,1H3,(H2,29,34)(H2,30,31,32,33)
InChIKeyHUALFRVDYKJKSZ-UHFFFAOYSA-N
MW479.46 g/mol
LogP6.18
Rot. Bonds7

About 3-[[4-[4-(2-methylphenoxy)-3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzamide

3-[[4-[4-(2-methylphenoxy)-3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzamide (PubChem CID 44532680) has the molecular formula C25H20F3N5O2 and a molecular weight of 479.46 g/mol. Its IUPAC name is 3-[[4-[4-(2-methylphenoxy)-3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name3-[[4-[4-(2-methylphenoxy)-3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzamide
PubChem CID44532680
Molecular FormulaC25H20F3N5O2
Molecular Weight479.46 g/mol
Exact Mass479.16
IUPAC Name3-[[4-[4-(2-methylphenoxy)-3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzamide
SMILESCc1ccccc1Oc1ccc(Nc2ccnc(Nc3cccc(C(N)=O)c3)n2)cc1C(F)(F)F
InChIInChI=1S/C25H20F3N5O2/c1-15-5-2-3-8-20(15)35-21-10-9-18(14-19(21)25(26,27)28)31-22-11-12-30-24(33-22)32-17-7-4-6-16(13-17)23(29)34/h2-14H,1H3,(H2,29,34)(H2,30,31,32,33)
InChIKeyHUALFRVDYKJKSZ-UHFFFAOYSA-N
XLogP6.18
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.46
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-(3-hydroxy-4-methylanilino)pyrimidin-2-yl]amino]benzamide;hydrochloride
CID 57392873
3-[[4-(2-hydroxy-6-methylanilino)pyrimidin-2-yl]amino]benzamide
CID 25138020
1-[3-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenyl]ethanone
CID 112905459
1-[3-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112905570
3-[[4-[3-chloro-4-(3-chlorophenoxy)anilino]pyrimidin-2-yl]amino]benzamide;hydrochloride
CID 44532669
2-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 112904656
1-[3-[[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112905528
3-[[4-[5-(methanesulfonamido)-2-methylanilino]pyrimidin-2-yl]amino]benzamide
CID 25138027
3-[[2-(3-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 90489120
3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzamide
CID 129010764
1-[3-[[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112904094
N-[3-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenyl]acetamide
CID 112905461

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(2-methylphenoxy)-3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 3-[[4-[4-(2-methylphenoxy)-3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzamide (CID 44532680) is 3-[[4-[4-(2-methylphenoxy)-3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 3-[[4-[4-(2-methylphenoxy)-3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 3-[[4-[4-(2-methylphenoxy)-3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzamide is Cc1ccccc1Oc1ccc(Nc2ccnc(Nc3cccc(C(N)=O)c3)n2)cc1C(F)(F)F.
What is the InChIKey of 3-[[4-[4-(2-methylphenoxy)-3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzamide?
The InChIKey is HUALFRVDYKJKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O2/c1-15-5-2-3-8-20(15)35-21-10-9-18(14-19(21)25(26,27)28)31-22-11-12-30-24(33-22)32-17-7-4-6-16(13-17)23(29)34/h2-14H,1H3,(H2,29,34)(H2,30,31,32,33).
What are the key properties of 3-[[4-[4-(2-methylphenoxy)-3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzamide?
3-[[4-[4-(2-methylphenoxy)-3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzamide has a molecular weight of 479.46 g/mol, XLogP of 6.18, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(2-methylphenoxy)-3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 44532680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).