2-N-benzyl-6-N-cyclopentyl-5,6,7,8-tetrahydroquinazoline-2,6-diamine;bis(2,2,2-trifluoroacetic acid)

C24H28F6N4O4 — CID 155839616

IUPAC2-N-benzyl-6-N-cyclopentyl-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(NC2CCCC2)C3)cc1
InChIInChI=1S/C20H26N4.2C2HF3O2/c1-2-6-15(7-3-1)13-21-20-22-14-16-12-18(10-11-19(16)24-20)23-17-8-4-5-9-17;2*3-2(4,5)1(6)7/h1-3,6-7,14,17-18,23H,4-5,8-13H2,(H,21,22,24);2*(H,6,7)
InChIKeyPMPJEFTVEAWHKI-UHFFFAOYSA-N
MW550.50 g/mol
LogP4.74
Rot. Bonds5

About 2-N-benzyl-6-N-cyclopentyl-5,6,7,8-tetrahydroquinazoline-2,6-diamine;bis(2,2,2-trifluoroacetic acid)

2-N-benzyl-6-N-cyclopentyl-5,6,7,8-tetrahydroquinazoline-2,6-diamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155839616) has the molecular formula C24H28F6N4O4 and a molecular weight of 550.50 g/mol. Its IUPAC name is 2-N-benzyl-6-N-cyclopentyl-5,6,7,8-tetrahydroquinazoline-2,6-diamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-N-benzyl-6-N-cyclopentyl-5,6,7,8-tetrahydroquinazoline-2,6-diamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155839616
Molecular FormulaC24H28F6N4O4
Molecular Weight550.50 g/mol
Exact Mass550.20
IUPAC Name2-N-benzyl-6-N-cyclopentyl-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(NC2CCCC2)C3)cc1
InChIInChI=1S/C20H26N4.2C2HF3O2/c1-2-6-15(7-3-1)13-21-20-22-14-16-12-18(10-11-19(16)24-20)23-17-8-4-5-9-17;2*3-2(4,5)1(6)7/h1-3,6-7,14,17-18,23H,4-5,8-13H2,(H,21,22,24);2*(H,6,7)
InChIKeyPMPJEFTVEAWHKI-UHFFFAOYSA-N
XLogP4.74
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.50
LogP ≤ 54.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-benzyl-6-N-cyclopentyl-5,6,7,8-tetrahydroquinazoline-2,6-diamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-N-benzyl-6-N-cyclopentyl-5,6,7,8-tetrahydroquinazoline-2,6-diamine;bis(2,2,2-trifluoroacetic acid) (CID 155839616) is 2-N-benzyl-6-N-cyclopentyl-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-cyclopentyl-5,6,7,8-tetrahydroquinazoline-2,6-diamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-N-benzyl-6-N-cyclopentyl-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(NC2CCCC2)C3)cc1.
What is the InChIKey of 2-N-benzyl-6-N-cyclopentyl-5,6,7,8-tetrahydroquinazoline-2,6-diamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PMPJEFTVEAWHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4.2C2HF3O2/c1-2-6-15(7-3-1)13-21-20-22-14-16-12-18(10-11-19(16)24-20)23-17-8-4-5-9-17;2*3-2(4,5)1(6)7/h1-3,6-7,14,17-18,23H,4-5,8-13H2,(H,21,22,24);2*(H,6,7).
What are the key properties of 2-N-benzyl-6-N-cyclopentyl-5,6,7,8-tetrahydroquinazoline-2,6-diamine;bis(2,2,2-trifluoroacetic acid)?
2-N-benzyl-6-N-cyclopentyl-5,6,7,8-tetrahydroquinazoline-2,6-diamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 550.50 g/mol, XLogP of 4.74, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-benzyl-6-N-cyclopentyl-5,6,7,8-tetrahydroquinazoline-2,6-diamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155839616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).