2-[N-[N'-(4,7-dimethylquinazolin-2-yl)carbamimidoyl]-C-methylcarbonimidoyl]benzoic acid

C20H19N5O2 — CID 3132060

IUPAC2-[N-[N'-(4,7-dimethylquinazolin-2-yl)carbamimidoyl]-C-methylcarbonimidoyl]benzoic acid
SMILESCC(=NC(N)=Nc1nc(C)c2ccc(C)cc2n1)c1ccccc1C(=O)O
InChIInChI=1S/C20H19N5O2/c1-11-8-9-15-13(3)23-20(24-17(15)10-11)25-19(21)22-12(2)14-6-4-5-7-16(14)18(26)27/h4-10H,1-3H3,(H,26,27)(H2,21,23,24,25)
InChIKeyKOTMIPOHCQAGOF-UHFFFAOYSA-N
MW361.41 g/mol
LogP3.40
Rot. Bonds3

About 2-[N-[N'-(4,7-dimethylquinazolin-2-yl)carbamimidoyl]-C-methylcarbonimidoyl]benzoic acid

2-[N-[N'-(4,7-dimethylquinazolin-2-yl)carbamimidoyl]-C-methylcarbonimidoyl]benzoic acid (PubChem CID 3132060) has the molecular formula C20H19N5O2 and a molecular weight of 361.41 g/mol. Its IUPAC name is 2-[N-[N'-(4,7-dimethylquinazolin-2-yl)carbamimidoyl]-C-methylcarbonimidoyl]benzoic acid.

Molecular Properties

Compound Name2-[N-[N'-(4,7-dimethylquinazolin-2-yl)carbamimidoyl]-C-methylcarbonimidoyl]benzoic acid
PubChem CID3132060
Molecular FormulaC20H19N5O2
Molecular Weight361.41 g/mol
Exact Mass361.15
IUPAC Name2-[N-[N'-(4,7-dimethylquinazolin-2-yl)carbamimidoyl]-C-methylcarbonimidoyl]benzoic acid
SMILESCC(=NC(N)=Nc1nc(C)c2ccc(C)cc2n1)c1ccccc1C(=O)O
InChIInChI=1S/C20H19N5O2/c1-11-8-9-15-13(3)23-20(24-17(15)10-11)25-19(21)22-12(2)14-6-4-5-7-16(14)18(26)27/h4-10H,1-3H3,(H,26,27)(H2,21,23,24,25)
InChIKeyKOTMIPOHCQAGOF-UHFFFAOYSA-N
XLogP3.40
TPSA113.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[N-[N'-(4,7-dimethylquinazolin-2-yl)carbamimidoyl]-C-methylcarbonimidoyl]benzoic acid?
The IUPAC name of 2-[N-[N'-(4,7-dimethylquinazolin-2-yl)carbamimidoyl]-C-methylcarbonimidoyl]benzoic acid (CID 3132060) is 2-[N-[N'-(4,7-dimethylquinazolin-2-yl)carbamimidoyl]-C-methylcarbonimidoyl]benzoic acid.
What is the SMILES notation for 2-[N-[N'-(4,7-dimethylquinazolin-2-yl)carbamimidoyl]-C-methylcarbonimidoyl]benzoic acid?
The canonical SMILES for 2-[N-[N'-(4,7-dimethylquinazolin-2-yl)carbamimidoyl]-C-methylcarbonimidoyl]benzoic acid is CC(=NC(N)=Nc1nc(C)c2ccc(C)cc2n1)c1ccccc1C(=O)O.
What is the InChIKey of 2-[N-[N'-(4,7-dimethylquinazolin-2-yl)carbamimidoyl]-C-methylcarbonimidoyl]benzoic acid?
The InChIKey is KOTMIPOHCQAGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2/c1-11-8-9-15-13(3)23-20(24-17(15)10-11)25-19(21)22-12(2)14-6-4-5-7-16(14)18(26)27/h4-10H,1-3H3,(H,26,27)(H2,21,23,24,25).
What are the key properties of 2-[N-[N'-(4,7-dimethylquinazolin-2-yl)carbamimidoyl]-C-methylcarbonimidoyl]benzoic acid?
2-[N-[N'-(4,7-dimethylquinazolin-2-yl)carbamimidoyl]-C-methylcarbonimidoyl]benzoic acid has a molecular weight of 361.41 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[N'-(4,7-dimethylquinazolin-2-yl)carbamimidoyl]-C-methylcarbonimidoyl]benzoic acid is sourced from PubChem (CID 3132060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).