acetic acid;4-N-[3-[3-(trifluoromethyl)phenyl]-1H-isoindol-5-yl]pyrimidine-2,4-diamine

C21H18F3N5O2 — CID 159350664

IUPACacetic acid;4-N-[3-[3-(trifluoromethyl)phenyl]-1H-isoindol-5-yl]pyrimidine-2,4-diamine
SMILESCC(=O)O.Nc1nccc(Nc2ccc3c(c2)C(c2cccc(C(F)(F)F)c2)=NC3)n1
InChIInChI=1S/C19H14F3N5.C2H4O2/c20-19(21,22)13-3-1-2-11(8-13)17-15-9-14(5-4-12(15)10-25-17)26-16-6-7-24-18(23)27-16;1-2(3)4/h1-9H,10H2,(H3,23,24,26,27);1H3,(H,3,4)
InChIKeyIJUKPRVIGDQSLU-UHFFFAOYSA-N
MW429.40 g/mol
LogP4.26
Rot. Bonds3

About acetic acid;4-N-[3-[3-(trifluoromethyl)phenyl]-1H-isoindol-5-yl]pyrimidine-2,4-diamine

acetic acid;4-N-[3-[3-(trifluoromethyl)phenyl]-1H-isoindol-5-yl]pyrimidine-2,4-diamine (PubChem CID 159350664) has the molecular formula C21H18F3N5O2 and a molecular weight of 429.40 g/mol. Its IUPAC name is acetic acid;4-N-[3-[3-(trifluoromethyl)phenyl]-1H-isoindol-5-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Nameacetic acid;4-N-[3-[3-(trifluoromethyl)phenyl]-1H-isoindol-5-yl]pyrimidine-2,4-diamine
PubChem CID159350664
Molecular FormulaC21H18F3N5O2
Molecular Weight429.40 g/mol
Exact Mass429.14
IUPAC Nameacetic acid;4-N-[3-[3-(trifluoromethyl)phenyl]-1H-isoindol-5-yl]pyrimidine-2,4-diamine
SMILESCC(=O)O.Nc1nccc(Nc2ccc3c(c2)C(c2cccc(C(F)(F)F)c2)=NC3)n1
InChIInChI=1S/C19H14F3N5.C2H4O2/c20-19(21,22)13-3-1-2-11(8-13)17-15-9-14(5-4-12(15)10-25-17)26-16-6-7-24-18(23)27-16;1-2(3)4/h1-9H,10H2,(H3,23,24,26,27);1H3,(H,3,4)
InChIKeyIJUKPRVIGDQSLU-UHFFFAOYSA-N
XLogP4.26
TPSA113.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-[3-[3-(trifluoromethyl)phenyl]-1H-isoindol-5-yl]pyrimidine-2,4-diamine
CID 159350665
acetic acid;1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-phenylethanone
CID 158561044
4-N-[3-(2-phenylethynyl)-1H-isoindol-5-yl]pyrimidine-2,4-diamine
CID 153246984
1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-(oxan-4-yl)ethanone
CID 159039793
1-[3-[[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112905528
acetic acid;4-N-[7-(4-methylphenyl)-1H-isoindol-5-yl]pyrimidine-2,4-diamine
CID 157240750
acetic acid;4-N-[7-[3-(methylsulfonylmethyl)phenyl]-1H-isoindol-5-yl]pyrimidine-2,4-diamine
CID 159948025
1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-(3H-benzimidazol-5-yl)ethanone
CID 158280140
2-hydrazinyl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 80927624
1-[3-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112905570
4-methyl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 69406899
2-phenyl-2-[[4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]acetamide
CID 174733828

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-N-[3-[3-(trifluoromethyl)phenyl]-1H-isoindol-5-yl]pyrimidine-2,4-diamine?
The IUPAC name of acetic acid;4-N-[3-[3-(trifluoromethyl)phenyl]-1H-isoindol-5-yl]pyrimidine-2,4-diamine (CID 159350664) is acetic acid;4-N-[3-[3-(trifluoromethyl)phenyl]-1H-isoindol-5-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for acetic acid;4-N-[3-[3-(trifluoromethyl)phenyl]-1H-isoindol-5-yl]pyrimidine-2,4-diamine?
The canonical SMILES for acetic acid;4-N-[3-[3-(trifluoromethyl)phenyl]-1H-isoindol-5-yl]pyrimidine-2,4-diamine is CC(=O)O.Nc1nccc(Nc2ccc3c(c2)C(c2cccc(C(F)(F)F)c2)=NC3)n1.
What is the InChIKey of acetic acid;4-N-[3-[3-(trifluoromethyl)phenyl]-1H-isoindol-5-yl]pyrimidine-2,4-diamine?
The InChIKey is IJUKPRVIGDQSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5.C2H4O2/c20-19(21,22)13-3-1-2-11(8-13)17-15-9-14(5-4-12(15)10-25-17)26-16-6-7-24-18(23)27-16;1-2(3)4/h1-9H,10H2,(H3,23,24,26,27);1H3,(H,3,4).
What are the key properties of acetic acid;4-N-[3-[3-(trifluoromethyl)phenyl]-1H-isoindol-5-yl]pyrimidine-2,4-diamine?
acetic acid;4-N-[3-[3-(trifluoromethyl)phenyl]-1H-isoindol-5-yl]pyrimidine-2,4-diamine has a molecular weight of 429.40 g/mol, XLogP of 4.26, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-N-[3-[3-(trifluoromethyl)phenyl]-1H-isoindol-5-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 159350664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).