N-benzyl-2-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-6-amine;bis(2,2,2-trifluoroacetic acid)

C23H26F6N4O4 — CID 155826977

IUPACN-benzyl-2-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-6-amine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CNC2CCc3nc(N4CCCC4)ncc3C2)cc1
InChIInChI=1S/C19H24N4.2C2HF3O2/c1-2-6-15(7-3-1)13-20-17-8-9-18-16(12-17)14-21-19(22-18)23-10-4-5-11-23;2*3-2(4,5)1(6)7/h1-3,6-7,14,17,20H,4-5,8-13H2;2*(H,6,7)
InChIKeyGTFGXQBAQMUBNA-UHFFFAOYSA-N
MW536.47 g/mol
LogP3.99
Rot. Bonds4

About N-benzyl-2-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-6-amine;bis(2,2,2-trifluoroacetic acid)

N-benzyl-2-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-6-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155826977) has the molecular formula C23H26F6N4O4 and a molecular weight of 536.47 g/mol. Its IUPAC name is N-benzyl-2-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-6-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-benzyl-2-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-6-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155826977
Molecular FormulaC23H26F6N4O4
Molecular Weight536.47 g/mol
Exact Mass536.19
IUPAC NameN-benzyl-2-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-6-amine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CNC2CCc3nc(N4CCCC4)ncc3C2)cc1
InChIInChI=1S/C19H24N4.2C2HF3O2/c1-2-6-15(7-3-1)13-20-17-8-9-18-16(12-17)14-21-19(22-18)23-10-4-5-11-23;2*3-2(4,5)1(6)7/h1-3,6-7,14,17,20H,4-5,8-13H2;2*(H,6,7)
InChIKeyGTFGXQBAQMUBNA-UHFFFAOYSA-N
XLogP3.99
TPSA115.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.47
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-6-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-benzyl-2-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-6-amine;bis(2,2,2-trifluoroacetic acid) (CID 155826977) is N-benzyl-2-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-6-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-benzyl-2-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-6-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-benzyl-2-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-6-amine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CNC2CCc3nc(N4CCCC4)ncc3C2)cc1.
What is the InChIKey of N-benzyl-2-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-6-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is GTFGXQBAQMUBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4.2C2HF3O2/c1-2-6-15(7-3-1)13-20-17-8-9-18-16(12-17)14-21-19(22-18)23-10-4-5-11-23;2*3-2(4,5)1(6)7/h1-3,6-7,14,17,20H,4-5,8-13H2;2*(H,6,7).
What are the key properties of N-benzyl-2-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-6-amine;bis(2,2,2-trifluoroacetic acid)?
N-benzyl-2-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-6-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 536.47 g/mol, XLogP of 3.99, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-6-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155826977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).