6-[(3S,4S)-3-amino-4-(2,4,5-trifluorophenyl)piperidin-1-yl]-N,N-diethylpyrimidin-4-amine

C19H24F3N5 — CID 23647113

IUPAC6-[(3S,4S)-3-amino-4-(2,4,5-trifluorophenyl)piperidin-1-yl]-N,N-diethylpyrimidin-4-amine
SMILESCCN(CC)c1cc(N2CC[C@@H](c3cc(F)c(F)cc3F)[C@H](N)C2)ncn1
InChIInChI=1S/C19H24F3N5/c1-3-26(4-2)18-9-19(25-11-24-18)27-6-5-12(17(23)10-27)13-7-15(21)16(22)8-14(13)20/h7-9,11-12,17H,3-6,10,23H2,1-2H3/t12-,17+/m0/s1
InChIKeyJWVSSECKHRQANG-YVEFUNNKSA-N
MW379.43 g/mol
LogP3.06
Rot. Bonds5

About 6-[(3S,4S)-3-amino-4-(2,4,5-trifluorophenyl)piperidin-1-yl]-N,N-diethylpyrimidin-4-amine

6-[(3S,4S)-3-amino-4-(2,4,5-trifluorophenyl)piperidin-1-yl]-N,N-diethylpyrimidin-4-amine (PubChem CID 23647113) has the molecular formula C19H24F3N5 and a molecular weight of 379.43 g/mol. Its IUPAC name is 6-[(3S,4S)-3-amino-4-(2,4,5-trifluorophenyl)piperidin-1-yl]-N,N-diethylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[(3S,4S)-3-amino-4-(2,4,5-trifluorophenyl)piperidin-1-yl]-N,N-diethylpyrimidin-4-amine
PubChem CID23647113
Molecular FormulaC19H24F3N5
Molecular Weight379.43 g/mol
Exact Mass379.20
IUPAC Name6-[(3S,4S)-3-amino-4-(2,4,5-trifluorophenyl)piperidin-1-yl]-N,N-diethylpyrimidin-4-amine
SMILESCCN(CC)c1cc(N2CC[C@@H](c3cc(F)c(F)cc3F)[C@H](N)C2)ncn1
InChIInChI=1S/C19H24F3N5/c1-3-26(4-2)18-9-19(25-11-24-18)27-6-5-12(17(23)10-27)13-7-15(21)16(22)8-14(13)20/h7-9,11-12,17H,3-6,10,23H2,1-2H3/t12-,17+/m0/s1
InChIKeyJWVSSECKHRQANG-YVEFUNNKSA-N
XLogP3.06
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S,4S)-3-amino-4-(2,4,5-trifluorophenyl)piperidin-1-yl]-N,N-diethylpyrimidin-4-amine?
The IUPAC name of 6-[(3S,4S)-3-amino-4-(2,4,5-trifluorophenyl)piperidin-1-yl]-N,N-diethylpyrimidin-4-amine (CID 23647113) is 6-[(3S,4S)-3-amino-4-(2,4,5-trifluorophenyl)piperidin-1-yl]-N,N-diethylpyrimidin-4-amine.
What is the SMILES notation for 6-[(3S,4S)-3-amino-4-(2,4,5-trifluorophenyl)piperidin-1-yl]-N,N-diethylpyrimidin-4-amine?
The canonical SMILES for 6-[(3S,4S)-3-amino-4-(2,4,5-trifluorophenyl)piperidin-1-yl]-N,N-diethylpyrimidin-4-amine is CCN(CC)c1cc(N2CC[C@@H](c3cc(F)c(F)cc3F)[C@H](N)C2)ncn1.
What is the InChIKey of 6-[(3S,4S)-3-amino-4-(2,4,5-trifluorophenyl)piperidin-1-yl]-N,N-diethylpyrimidin-4-amine?
The InChIKey is JWVSSECKHRQANG-YVEFUNNKSA-N. The full InChI is InChI=1S/C19H24F3N5/c1-3-26(4-2)18-9-19(25-11-24-18)27-6-5-12(17(23)10-27)13-7-15(21)16(22)8-14(13)20/h7-9,11-12,17H,3-6,10,23H2,1-2H3/t12-,17+/m0/s1.
What are the key properties of 6-[(3S,4S)-3-amino-4-(2,4,5-trifluorophenyl)piperidin-1-yl]-N,N-diethylpyrimidin-4-amine?
6-[(3S,4S)-3-amino-4-(2,4,5-trifluorophenyl)piperidin-1-yl]-N,N-diethylpyrimidin-4-amine has a molecular weight of 379.43 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S,4S)-3-amino-4-(2,4,5-trifluorophenyl)piperidin-1-yl]-N,N-diethylpyrimidin-4-amine is sourced from PubChem (CID 23647113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).