4-methyl-3-[[4-[2-(propanoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C22H21F3N6O2 — CID 162575974

IUPAC4-methyl-3-[[4-[2-(propanoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCCC(=O)Nc1ccccc1Nc1nc(Nc2cc(C(N)=O)ccc2C)ncc1C(F)(F)F
InChIInChI=1S/C22H21F3N6O2/c1-3-18(32)28-15-6-4-5-7-16(15)29-20-14(22(23,24)25)11-27-21(31-20)30-17-10-13(19(26)33)9-8-12(17)2/h4-11H,3H2,1-2H3,(H2,26,33)(H,28,32)(H2,27,29,30,31)
InChIKeyFUWRRLGOYFXXHZ-UHFFFAOYSA-N
MW458.44 g/mol
LogP4.74
Rot. Bonds7

About 4-methyl-3-[[4-[2-(propanoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

4-methyl-3-[[4-[2-(propanoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 162575974) has the molecular formula C22H21F3N6O2 and a molecular weight of 458.44 g/mol. Its IUPAC name is 4-methyl-3-[[4-[2-(propanoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name4-methyl-3-[[4-[2-(propanoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID162575974
Molecular FormulaC22H21F3N6O2
Molecular Weight458.44 g/mol
Exact Mass458.17
IUPAC Name4-methyl-3-[[4-[2-(propanoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCCC(=O)Nc1ccccc1Nc1nc(Nc2cc(C(N)=O)ccc2C)ncc1C(F)(F)F
InChIInChI=1S/C22H21F3N6O2/c1-3-18(32)28-15-6-4-5-7-16(15)29-20-14(22(23,24)25)11-27-21(31-20)30-17-10-13(19(26)33)9-8-12(17)2/h4-11H,3H2,1-2H3,(H2,26,33)(H,28,32)(H2,27,29,30,31)
InChIKeyFUWRRLGOYFXXHZ-UHFFFAOYSA-N
XLogP4.74
TPSA122.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 54.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-3-[[5-methyl-4-(2-methylanilino)pyrimidin-2-yl]amino]benzamide
CID 90337576
2-fluoro-4-methyl-5-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 90331524
3-[[4-[[4-chloro-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylbenzamide
CID 70997238
4-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methoxy-3-methylbenzamide
CID 166149992
N-[2-[[2-[(1-acetylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]propanamide
CID 90331251
3-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-4-ethylbenzamide
CID 90330992
4-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethoxy-N-methoxybenzamide
CID 166149995
4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 174917876
N-[2-[[2-(5-methoxy-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide
CID 90331330
[2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]carbamic acid
CID 90330798
ethane;N-[3-[[2-(2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-N-propylhexanamide
CID 177204223
4-methoxy-3-[[4-[(3-methylsulfinylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 143813287

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[4-[2-(propanoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 4-methyl-3-[[4-[2-(propanoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 162575974) is 4-methyl-3-[[4-[2-(propanoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 4-methyl-3-[[4-[2-(propanoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 4-methyl-3-[[4-[2-(propanoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is CCC(=O)Nc1ccccc1Nc1nc(Nc2cc(C(N)=O)ccc2C)ncc1C(F)(F)F.
What is the InChIKey of 4-methyl-3-[[4-[2-(propanoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is FUWRRLGOYFXXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O2/c1-3-18(32)28-15-6-4-5-7-16(15)29-20-14(22(23,24)25)11-27-21(31-20)30-17-10-13(19(26)33)9-8-12(17)2/h4-11H,3H2,1-2H3,(H2,26,33)(H,28,32)(H2,27,29,30,31).
What are the key properties of 4-methyl-3-[[4-[2-(propanoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
4-methyl-3-[[4-[2-(propanoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 458.44 g/mol, XLogP of 4.74, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[4-[2-(propanoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 162575974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).