3-[2-[N'-(2-amino-8-methoxyquinazolin-4-yl)carbamimidoyl]cyclopropyl]-N-methylbenzamide

C21H22N6O2 — CID 169151088

IUPAC3-[2-[N'-(2-amino-8-methoxyquinazolin-4-yl)carbamimidoyl]cyclopropyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(C2CC2/C(N)=N/c2nc(N)nc3c(OC)cccc23)c1
InChIInChI=1S/C21H22N6O2/c1-24-20(28)12-6-3-5-11(9-12)14-10-15(14)18(22)26-19-13-7-4-8-16(29-2)17(13)25-21(23)27-19/h3-9,14-15H,10H2,1-2H3,(H,24,28)(H4,22,23,25,26,27)
InChIKeyLZPYSBZBSALZJJ-UHFFFAOYSA-N
MW390.45 g/mol
LogP2.37
Rot. Bonds5

About 3-[2-[N'-(2-amino-8-methoxyquinazolin-4-yl)carbamimidoyl]cyclopropyl]-N-methylbenzamide

3-[2-[N'-(2-amino-8-methoxyquinazolin-4-yl)carbamimidoyl]cyclopropyl]-N-methylbenzamide (PubChem CID 169151088) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 3-[2-[N'-(2-amino-8-methoxyquinazolin-4-yl)carbamimidoyl]cyclopropyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-[N'-(2-amino-8-methoxyquinazolin-4-yl)carbamimidoyl]cyclopropyl]-N-methylbenzamide
PubChem CID169151088
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name3-[2-[N'-(2-amino-8-methoxyquinazolin-4-yl)carbamimidoyl]cyclopropyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(C2CC2/C(N)=N/c2nc(N)nc3c(OC)cccc23)c1
InChIInChI=1S/C21H22N6O2/c1-24-20(28)12-6-3-5-11(9-12)14-10-15(14)18(22)26-19-13-7-4-8-16(29-2)17(13)25-21(23)27-19/h3-9,14-15H,10H2,1-2H3,(H,24,28)(H4,22,23,25,26,27)
InChIKeyLZPYSBZBSALZJJ-UHFFFAOYSA-N
XLogP2.37
TPSA128.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[N'-(2-amino-8-methoxyquinazolin-4-yl)carbamimidoyl]cyclopropyl]-N-methylbenzamide?
The IUPAC name of 3-[2-[N'-(2-amino-8-methoxyquinazolin-4-yl)carbamimidoyl]cyclopropyl]-N-methylbenzamide (CID 169151088) is 3-[2-[N'-(2-amino-8-methoxyquinazolin-4-yl)carbamimidoyl]cyclopropyl]-N-methylbenzamide.
What is the SMILES notation for 3-[2-[N'-(2-amino-8-methoxyquinazolin-4-yl)carbamimidoyl]cyclopropyl]-N-methylbenzamide?
The canonical SMILES for 3-[2-[N'-(2-amino-8-methoxyquinazolin-4-yl)carbamimidoyl]cyclopropyl]-N-methylbenzamide is CNC(=O)c1cccc(C2CC2/C(N)=N/c2nc(N)nc3c(OC)cccc23)c1.
What is the InChIKey of 3-[2-[N'-(2-amino-8-methoxyquinazolin-4-yl)carbamimidoyl]cyclopropyl]-N-methylbenzamide?
The InChIKey is LZPYSBZBSALZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2/c1-24-20(28)12-6-3-5-11(9-12)14-10-15(14)18(22)26-19-13-7-4-8-16(29-2)17(13)25-21(23)27-19/h3-9,14-15H,10H2,1-2H3,(H,24,28)(H4,22,23,25,26,27).
What are the key properties of 3-[2-[N'-(2-amino-8-methoxyquinazolin-4-yl)carbamimidoyl]cyclopropyl]-N-methylbenzamide?
3-[2-[N'-(2-amino-8-methoxyquinazolin-4-yl)carbamimidoyl]cyclopropyl]-N-methylbenzamide has a molecular weight of 390.45 g/mol, XLogP of 2.37, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[N'-(2-amino-8-methoxyquinazolin-4-yl)carbamimidoyl]cyclopropyl]-N-methylbenzamide is sourced from PubChem (CID 169151088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).