2-[1-[2-[4-amino-3-(trifluoromethyl)anilino]-6-propylpyrimidin-4-yl]piperidin-3-yl]acetamide

C21H27F3N6O — CID 154504082

IUPAC2-[1-[2-[4-amino-3-(trifluoromethyl)anilino]-6-propylpyrimidin-4-yl]piperidin-3-yl]acetamide
SMILESCCCc1cc(N2CCCC(CC(N)=O)C2)nc(Nc2ccc(N)c(C(F)(F)F)c2)n1
InChIInChI=1S/C21H27F3N6O/c1-2-4-14-11-19(30-8-3-5-13(12-30)9-18(26)31)29-20(27-14)28-15-6-7-17(25)16(10-15)21(22,23)24/h6-7,10-11,13H,2-5,8-9,12,25H2,1H3,(H2,26,31)(H,27,28,29)
InChIKeyWKZMOWQPMVALAE-UHFFFAOYSA-N
MW436.48 g/mol
LogP3.87
Rot. Bonds7

About 2-[1-[2-[4-amino-3-(trifluoromethyl)anilino]-6-propylpyrimidin-4-yl]piperidin-3-yl]acetamide

2-[1-[2-[4-amino-3-(trifluoromethyl)anilino]-6-propylpyrimidin-4-yl]piperidin-3-yl]acetamide (PubChem CID 154504082) has the molecular formula C21H27F3N6O and a molecular weight of 436.48 g/mol. Its IUPAC name is 2-[1-[2-[4-amino-3-(trifluoromethyl)anilino]-6-propylpyrimidin-4-yl]piperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[1-[2-[4-amino-3-(trifluoromethyl)anilino]-6-propylpyrimidin-4-yl]piperidin-3-yl]acetamide
PubChem CID154504082
Molecular FormulaC21H27F3N6O
Molecular Weight436.48 g/mol
Exact Mass436.22
IUPAC Name2-[1-[2-[4-amino-3-(trifluoromethyl)anilino]-6-propylpyrimidin-4-yl]piperidin-3-yl]acetamide
SMILESCCCc1cc(N2CCCC(CC(N)=O)C2)nc(Nc2ccc(N)c(C(F)(F)F)c2)n1
InChIInChI=1S/C21H27F3N6O/c1-2-4-14-11-19(30-8-3-5-13(12-30)9-18(26)31)29-20(27-14)28-15-6-7-17(25)16(10-15)21(22,23)24/h6-7,10-11,13H,2-5,8-9,12,25H2,1H3,(H2,26,31)(H,27,28,29)
InChIKeyWKZMOWQPMVALAE-UHFFFAOYSA-N
XLogP3.87
TPSA110.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[4-amino-3-(trifluoromethyl)anilino]-6-propylpyrimidin-4-yl]piperidin-3-yl]acetamide?
The IUPAC name of 2-[1-[2-[4-amino-3-(trifluoromethyl)anilino]-6-propylpyrimidin-4-yl]piperidin-3-yl]acetamide (CID 154504082) is 2-[1-[2-[4-amino-3-(trifluoromethyl)anilino]-6-propylpyrimidin-4-yl]piperidin-3-yl]acetamide.
What is the SMILES notation for 2-[1-[2-[4-amino-3-(trifluoromethyl)anilino]-6-propylpyrimidin-4-yl]piperidin-3-yl]acetamide?
The canonical SMILES for 2-[1-[2-[4-amino-3-(trifluoromethyl)anilino]-6-propylpyrimidin-4-yl]piperidin-3-yl]acetamide is CCCc1cc(N2CCCC(CC(N)=O)C2)nc(Nc2ccc(N)c(C(F)(F)F)c2)n1.
What is the InChIKey of 2-[1-[2-[4-amino-3-(trifluoromethyl)anilino]-6-propylpyrimidin-4-yl]piperidin-3-yl]acetamide?
The InChIKey is WKZMOWQPMVALAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N6O/c1-2-4-14-11-19(30-8-3-5-13(12-30)9-18(26)31)29-20(27-14)28-15-6-7-17(25)16(10-15)21(22,23)24/h6-7,10-11,13H,2-5,8-9,12,25H2,1H3,(H2,26,31)(H,27,28,29).
What are the key properties of 2-[1-[2-[4-amino-3-(trifluoromethyl)anilino]-6-propylpyrimidin-4-yl]piperidin-3-yl]acetamide?
2-[1-[2-[4-amino-3-(trifluoromethyl)anilino]-6-propylpyrimidin-4-yl]piperidin-3-yl]acetamide has a molecular weight of 436.48 g/mol, XLogP of 3.87, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[4-amino-3-(trifluoromethyl)anilino]-6-propylpyrimidin-4-yl]piperidin-3-yl]acetamide is sourced from PubChem (CID 154504082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).