3-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C19H14F3N5O3 — CID 118905951

IUPAC3-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESNC(=O)c1cccc(Nc2ncc(C(F)(F)F)c(Nc3ccc4c(c3)OCO4)n2)c1
InChIInChI=1S/C19H14F3N5O3/c20-19(21,22)13-8-24-18(26-11-3-1-2-10(6-11)16(23)28)27-17(13)25-12-4-5-14-15(7-12)30-9-29-14/h1-8H,9H2,(H2,23,28)(H2,24,25,26,27)
InChIKeyVOFOUQQCVLCFEW-UHFFFAOYSA-N
MW417.35 g/mol
LogP3.81
Rot. Bonds5

About 3-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

3-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 118905951) has the molecular formula C19H14F3N5O3 and a molecular weight of 417.35 g/mol. Its IUPAC name is 3-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name3-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID118905951
Molecular FormulaC19H14F3N5O3
Molecular Weight417.35 g/mol
Exact Mass417.10
IUPAC Name3-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESNC(=O)c1cccc(Nc2ncc(C(F)(F)F)c(Nc3ccc4c(c3)OCO4)n2)c1
InChIInChI=1S/C19H14F3N5O3/c20-19(21,22)13-8-24-18(26-11-3-1-2-10(6-11)16(23)28)27-17(13)25-12-4-5-14-15(7-12)30-9-29-14/h1-8H,9H2,(H2,23,28)(H2,24,25,26,27)
InChIKeyVOFOUQQCVLCFEW-UHFFFAOYSA-N
XLogP3.81
TPSA111.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.35
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-((4-((5-Chloro-1,3-benzodioxol-4-YL)amino)pyrimidin-2-YL)amino)benzamide
CID 24861080
2-((2-aminopyridin-4-yl)methylamino)-N-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)benzamide
CID 44442395
2-((2-acetamidopyridin-4-yl)methylamino)-N-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)benzamide
CID 44442396
3-({4-[(5-Methoxy-2-methylphenyl)amino]pyrimidin-2-yl}amino)benzamide
CID 25138023
N-(2-acetamidoethyl)-3-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)benzamide
CID 11352629
N-(3-(dimethylamino)propyl)-3-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)benzamide
CID 11397993
N-(2-(dimethylamino)ethyl)-3-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)benzamide
CID 11443236
N-(2-aminoethyl)-3-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)benzamide
CID 11465388
2-(3,4-Methylenedioxyphenylamino)-6-(3-acetamidophenyl)pyrazine
CID 11501142
1-(4-((2-((2,2-Difluorobenzo[d][1,3]dioxol-5-yl)carbamoyl)phenylamino)methyl)pyridin-2-yl)-3-methylurea
CID 11583341
N-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)-2-((2-(methylamino)pyrimidin-4-yl)methylamino)benzamide
CID 11697289
1-(4-((2-((2,2-Difluorobenzo[d][1,3]dioxol-5-yl)carbamoyl)phenylamino)methyl)pyridin-2-yl)-3-ethylurea
CID 11705461

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 3-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 118905951) is 3-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 3-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 3-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is NC(=O)c1cccc(Nc2ncc(C(F)(F)F)c(Nc3ccc4c(c3)OCO4)n2)c1.
What is the InChIKey of 3-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is VOFOUQQCVLCFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5O3/c20-19(21,22)13-8-24-18(26-11-3-1-2-10(6-11)16(23)28)27-17(13)25-12-4-5-14-15(7-12)30-9-29-14/h1-8H,9H2,(H2,23,28)(H2,24,25,26,27).
What are the key properties of 3-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
3-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 417.35 g/mol, XLogP of 3.81, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 118905951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).