2-N-benzyl-6-N-(1,3-thiazol-2-ylmethyl)-5,6,7,8-tetrahydroquinazoline-2,6-diamine;bis(2,2,2-trifluoroacetic acid)

C23H23F6N5O4S — CID 155862579

IUPAC2-N-benzyl-6-N-(1,3-thiazol-2-ylmethyl)-5,6,7,8-tetrahydroquinazoline-2,6-diamine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CNc2ncc3c(n2)CCC(NCc2nccs2)C3)cc1
InChIInChI=1S/C19H21N5S.2C2HF3O2/c1-2-4-14(5-3-1)11-22-19-23-12-15-10-16(6-7-17(15)24-19)21-13-18-20-8-9-25-18;2*3-2(4,5)1(6)7/h1-5,8-9,12,16,21H,6-7,10-11,13H2,(H,22,23,24);2*(H,6,7)
InChIKeyMYMXWORKPXQIDU-UHFFFAOYSA-N
MW579.52 g/mol
LogP4.46
Rot. Bonds6

About 2-N-benzyl-6-N-(1,3-thiazol-2-ylmethyl)-5,6,7,8-tetrahydroquinazoline-2,6-diamine;bis(2,2,2-trifluoroacetic acid)

2-N-benzyl-6-N-(1,3-thiazol-2-ylmethyl)-5,6,7,8-tetrahydroquinazoline-2,6-diamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155862579) has the molecular formula C23H23F6N5O4S and a molecular weight of 579.52 g/mol. Its IUPAC name is 2-N-benzyl-6-N-(1,3-thiazol-2-ylmethyl)-5,6,7,8-tetrahydroquinazoline-2,6-diamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-N-benzyl-6-N-(1,3-thiazol-2-ylmethyl)-5,6,7,8-tetrahydroquinazoline-2,6-diamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155862579
Molecular FormulaC23H23F6N5O4S
Molecular Weight579.52 g/mol
Exact Mass579.14
IUPAC Name2-N-benzyl-6-N-(1,3-thiazol-2-ylmethyl)-5,6,7,8-tetrahydroquinazoline-2,6-diamine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CNc2ncc3c(n2)CCC(NCc2nccs2)C3)cc1
InChIInChI=1S/C19H21N5S.2C2HF3O2/c1-2-4-14(5-3-1)11-22-19-23-12-15-10-16(6-7-17(15)24-19)21-13-18-20-8-9-25-18;2*3-2(4,5)1(6)7/h1-5,8-9,12,16,21H,6-7,10-11,13H2,(H,22,23,24);2*(H,6,7)
InChIKeyMYMXWORKPXQIDU-UHFFFAOYSA-N
XLogP4.46
TPSA137.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.52
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-benzyl-6-N-(1,3-thiazol-2-ylmethyl)-5,6,7,8-tetrahydroquinazoline-2,6-diamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-N-benzyl-6-N-(1,3-thiazol-2-ylmethyl)-5,6,7,8-tetrahydroquinazoline-2,6-diamine;bis(2,2,2-trifluoroacetic acid) (CID 155862579) is 2-N-benzyl-6-N-(1,3-thiazol-2-ylmethyl)-5,6,7,8-tetrahydroquinazoline-2,6-diamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-N-benzyl-6-N-(1,3-thiazol-2-ylmethyl)-5,6,7,8-tetrahydroquinazoline-2,6-diamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-N-benzyl-6-N-(1,3-thiazol-2-ylmethyl)-5,6,7,8-tetrahydroquinazoline-2,6-diamine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CNc2ncc3c(n2)CCC(NCc2nccs2)C3)cc1.
What is the InChIKey of 2-N-benzyl-6-N-(1,3-thiazol-2-ylmethyl)-5,6,7,8-tetrahydroquinazoline-2,6-diamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MYMXWORKPXQIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5S.2C2HF3O2/c1-2-4-14(5-3-1)11-22-19-23-12-15-10-16(6-7-17(15)24-19)21-13-18-20-8-9-25-18;2*3-2(4,5)1(6)7/h1-5,8-9,12,16,21H,6-7,10-11,13H2,(H,22,23,24);2*(H,6,7).
What are the key properties of 2-N-benzyl-6-N-(1,3-thiazol-2-ylmethyl)-5,6,7,8-tetrahydroquinazoline-2,6-diamine;bis(2,2,2-trifluoroacetic acid)?
2-N-benzyl-6-N-(1,3-thiazol-2-ylmethyl)-5,6,7,8-tetrahydroquinazoline-2,6-diamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 579.52 g/mol, XLogP of 4.46, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-benzyl-6-N-(1,3-thiazol-2-ylmethyl)-5,6,7,8-tetrahydroquinazoline-2,6-diamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155862579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).