3-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]-2-methanimidoyl-4-methylaniline

C21H26N6 — CID 153334180

IUPAC3-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]-2-methanimidoyl-4-methylaniline
SMILES[H]/N=C/c1c(N)ccc(C)c1C1CCc2c(ncnc2N2CC3(CNC3)C2)C1
InChIInChI=1S/C21H26N6/c1-13-2-5-17(23)16(7-22)19(13)14-3-4-15-18(6-14)25-12-26-20(15)27-10-21(11-27)8-24-9-21/h2,5,7,12,14,22,24H,3-4,6,8-11,23H2,1H3/b22-7+
InChIKeyMXVVGAJSLFXPAD-QPJQQBGISA-N
MW362.48 g/mol
LogP2.05
Rot. Bonds3

About 3-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]-2-methanimidoyl-4-methylaniline

3-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]-2-methanimidoyl-4-methylaniline (PubChem CID 153334180) has the molecular formula C21H26N6 and a molecular weight of 362.48 g/mol. Its IUPAC name is 3-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]-2-methanimidoyl-4-methylaniline.

Molecular Properties

Compound Name3-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]-2-methanimidoyl-4-methylaniline
PubChem CID153334180
Molecular FormulaC21H26N6
Molecular Weight362.48 g/mol
Exact Mass362.22
IUPAC Name3-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]-2-methanimidoyl-4-methylaniline
SMILES[H]/N=C/c1c(N)ccc(C)c1C1CCc2c(ncnc2N2CC3(CNC3)C2)C1
InChIInChI=1S/C21H26N6/c1-13-2-5-17(23)16(7-22)19(13)14-3-4-15-18(6-14)25-12-26-20(15)27-10-21(11-27)8-24-9-21/h2,5,7,12,14,22,24H,3-4,6,8-11,23H2,1H3/b22-7+
InChIKeyMXVVGAJSLFXPAD-QPJQQBGISA-N
XLogP2.05
TPSA90.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]-2-methanimidoyl-4-methylaniline?
The IUPAC name of 3-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]-2-methanimidoyl-4-methylaniline (CID 153334180) is 3-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]-2-methanimidoyl-4-methylaniline.
What is the SMILES notation for 3-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]-2-methanimidoyl-4-methylaniline?
The canonical SMILES for 3-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]-2-methanimidoyl-4-methylaniline is [H]/N=C/c1c(N)ccc(C)c1C1CCc2c(ncnc2N2CC3(CNC3)C2)C1.
What is the InChIKey of 3-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]-2-methanimidoyl-4-methylaniline?
The InChIKey is MXVVGAJSLFXPAD-QPJQQBGISA-N. The full InChI is InChI=1S/C21H26N6/c1-13-2-5-17(23)16(7-22)19(13)14-3-4-15-18(6-14)25-12-26-20(15)27-10-21(11-27)8-24-9-21/h2,5,7,12,14,22,24H,3-4,6,8-11,23H2,1H3/b22-7+.
What are the key properties of 3-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]-2-methanimidoyl-4-methylaniline?
3-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]-2-methanimidoyl-4-methylaniline has a molecular weight of 362.48 g/mol, XLogP of 2.05, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]-2-methanimidoyl-4-methylaniline is sourced from PubChem (CID 153334180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).