N-[[(4R)-3,3-difluoropiperidin-4-yl]methyl]-5-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid

C13H17F5N4O2 — CID 134543037

IUPACN-[[(4R)-3,3-difluoropiperidin-4-yl]methyl]-5-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1cnc(NC[C@H]2CCNCC2(F)F)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H16F2N4.C2HF3O2/c1-8-4-15-10(16-5-8)17-6-9-2-3-14-7-11(9,12)13;3-2(4,5)1(6)7/h4-5,9,14H,2-3,6-7H2,1H3,(H,15,16,17);(H,6,7)/t9-;/m1./s1
InChIKeyAGUUVBRYADQHRQ-SBSPUUFOSA-N
MW356.30 g/mol
LogP2.08
Rot. Bonds3

About N-[[(4R)-3,3-difluoropiperidin-4-yl]methyl]-5-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid

N-[[(4R)-3,3-difluoropiperidin-4-yl]methyl]-5-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 134543037) has the molecular formula C13H17F5N4O2 and a molecular weight of 356.30 g/mol. Its IUPAC name is N-[[(4R)-3,3-difluoropiperidin-4-yl]methyl]-5-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[(4R)-3,3-difluoropiperidin-4-yl]methyl]-5-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID134543037
Molecular FormulaC13H17F5N4O2
Molecular Weight356.30 g/mol
Exact Mass356.13
IUPAC NameN-[[(4R)-3,3-difluoropiperidin-4-yl]methyl]-5-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1cnc(NC[C@H]2CCNCC2(F)F)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H16F2N4.C2HF3O2/c1-8-4-15-10(16-5-8)17-6-9-2-3-14-7-11(9,12)13;3-2(4,5)1(6)7/h4-5,9,14H,2-3,6-7H2,1H3,(H,15,16,17);(H,6,7)/t9-;/m1./s1
InChIKeyAGUUVBRYADQHRQ-SBSPUUFOSA-N
XLogP2.08
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(4R)-3,3-difluoropiperidin-4-yl]methyl]-5-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[(4R)-3,3-difluoropiperidin-4-yl]methyl]-5-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 134543037) is N-[[(4R)-3,3-difluoropiperidin-4-yl]methyl]-5-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[(4R)-3,3-difluoropiperidin-4-yl]methyl]-5-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[(4R)-3,3-difluoropiperidin-4-yl]methyl]-5-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid is Cc1cnc(NC[C@H]2CCNCC2(F)F)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(4R)-3,3-difluoropiperidin-4-yl]methyl]-5-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is AGUUVBRYADQHRQ-SBSPUUFOSA-N. The full InChI is InChI=1S/C11H16F2N4.C2HF3O2/c1-8-4-15-10(16-5-8)17-6-9-2-3-14-7-11(9,12)13;3-2(4,5)1(6)7/h4-5,9,14H,2-3,6-7H2,1H3,(H,15,16,17);(H,6,7)/t9-;/m1./s1.
What are the key properties of N-[[(4R)-3,3-difluoropiperidin-4-yl]methyl]-5-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid?
N-[[(4R)-3,3-difluoropiperidin-4-yl]methyl]-5-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 356.30 g/mol, XLogP of 2.08, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4R)-3,3-difluoropiperidin-4-yl]methyl]-5-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134543037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).