N-benzyl-5-[4-[(oxolan-2-ylmethylamino)methyl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C25H27F3N4O3 — CID 70682990

IUPACN-benzyl-5-[4-[(oxolan-2-ylmethylamino)methyl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(CNc2ncc(-c3ccc(CNCC4CCCO4)cc3)cn2)cc1
InChIInChI=1S/C23H26N4O.C2HF3O2/c1-2-5-18(6-3-1)14-25-23-26-15-21(16-27-23)20-10-8-19(9-11-20)13-24-17-22-7-4-12-28-22;3-2(4,5)1(6)7/h1-3,5-6,8-11,15-16,22,24H,4,7,12-14,17H2,(H,25,26,27);(H,6,7)
InChIKeyRSDYVYHJKJDRRQ-UHFFFAOYSA-N
MW488.51 g/mol
LogP4.66
Rot. Bonds8

About N-benzyl-5-[4-[(oxolan-2-ylmethylamino)methyl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

N-benzyl-5-[4-[(oxolan-2-ylmethylamino)methyl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 70682990) has the molecular formula C25H27F3N4O3 and a molecular weight of 488.51 g/mol. Its IUPAC name is N-benzyl-5-[4-[(oxolan-2-ylmethylamino)methyl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-benzyl-5-[4-[(oxolan-2-ylmethylamino)methyl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID70682990
Molecular FormulaC25H27F3N4O3
Molecular Weight488.51 g/mol
Exact Mass488.20
IUPAC NameN-benzyl-5-[4-[(oxolan-2-ylmethylamino)methyl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(CNc2ncc(-c3ccc(CNCC4CCCO4)cc3)cn2)cc1
InChIInChI=1S/C23H26N4O.C2HF3O2/c1-2-5-18(6-3-1)14-25-23-26-15-21(16-27-23)20-10-8-19(9-11-20)13-24-17-22-7-4-12-28-22;3-2(4,5)1(6)7/h1-3,5-6,8-11,15-16,22,24H,4,7,12-14,17H2,(H,25,26,27);(H,6,7)
InChIKeyRSDYVYHJKJDRRQ-UHFFFAOYSA-N
XLogP4.66
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[4-[(oxolan-2-ylmethylamino)methyl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-benzyl-5-[4-[(oxolan-2-ylmethylamino)methyl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 70682990) is N-benzyl-5-[4-[(oxolan-2-ylmethylamino)methyl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-benzyl-5-[4-[(oxolan-2-ylmethylamino)methyl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-benzyl-5-[4-[(oxolan-2-ylmethylamino)methyl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(CNc2ncc(-c3ccc(CNCC4CCCO4)cc3)cn2)cc1.
What is the InChIKey of N-benzyl-5-[4-[(oxolan-2-ylmethylamino)methyl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is RSDYVYHJKJDRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O.C2HF3O2/c1-2-5-18(6-3-1)14-25-23-26-15-21(16-27-23)20-10-8-19(9-11-20)13-24-17-22-7-4-12-28-22;3-2(4,5)1(6)7/h1-3,5-6,8-11,15-16,22,24H,4,7,12-14,17H2,(H,25,26,27);(H,6,7).
What are the key properties of N-benzyl-5-[4-[(oxolan-2-ylmethylamino)methyl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
N-benzyl-5-[4-[(oxolan-2-ylmethylamino)methyl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 488.51 g/mol, XLogP of 4.66, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[4-[(oxolan-2-ylmethylamino)methyl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70682990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).