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

C20H19N5O3 — CID 5173293

IUPAC2-[N-[N'-(7-methoxy-4-methylquinazolin-2-yl)carbamimidoyl]-C-methylcarbonimidoyl]benzoic acid
SMILESCOc1ccc2c(C)nc(N=C(N)N=C(C)c3ccccc3C(=O)O)nc2c1
InChIInChI=1S/C20H19N5O3/c1-11(14-6-4-5-7-16(14)18(26)27)22-19(21)25-20-23-12(2)15-9-8-13(28-3)10-17(15)24-20/h4-10H,1-3H3,(H,26,27)(H2,21,23,24,25)
InChIKeyJDXKSYFSSITHDY-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.10
Rot. Bonds4

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

2-[N-[N'-(7-methoxy-4-methylquinazolin-2-yl)carbamimidoyl]-C-methylcarbonimidoyl]benzoic acid (PubChem CID 5173293) has the molecular formula C20H19N5O3 and a molecular weight of 377.40 g/mol. Its IUPAC name is 2-[N-[N'-(7-methoxy-4-methylquinazolin-2-yl)carbamimidoyl]-C-methylcarbonimidoyl]benzoic acid.

Molecular Properties

Compound Name2-[N-[N'-(7-methoxy-4-methylquinazolin-2-yl)carbamimidoyl]-C-methylcarbonimidoyl]benzoic acid
PubChem CID5173293
Molecular FormulaC20H19N5O3
Molecular Weight377.40 g/mol
Exact Mass377.15
IUPAC Name2-[N-[N'-(7-methoxy-4-methylquinazolin-2-yl)carbamimidoyl]-C-methylcarbonimidoyl]benzoic acid
SMILESCOc1ccc2c(C)nc(N=C(N)N=C(C)c3ccccc3C(=O)O)nc2c1
InChIInChI=1S/C20H19N5O3/c1-11(14-6-4-5-7-16(14)18(26)27)22-19(21)25-20-23-12(2)15-9-8-13(28-3)10-17(15)24-20/h4-10H,1-3H3,(H,26,27)(H2,21,23,24,25)
InChIKeyJDXKSYFSSITHDY-UHFFFAOYSA-N
XLogP3.10
TPSA123.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'-(7-methoxy-4-methylquinazolin-2-yl)carbamimidoyl]-C-methylcarbonimidoyl]benzoic acid?
The IUPAC name of 2-[N-[N'-(7-methoxy-4-methylquinazolin-2-yl)carbamimidoyl]-C-methylcarbonimidoyl]benzoic acid (CID 5173293) is 2-[N-[N'-(7-methoxy-4-methylquinazolin-2-yl)carbamimidoyl]-C-methylcarbonimidoyl]benzoic acid.
What is the SMILES notation for 2-[N-[N'-(7-methoxy-4-methylquinazolin-2-yl)carbamimidoyl]-C-methylcarbonimidoyl]benzoic acid?
The canonical SMILES for 2-[N-[N'-(7-methoxy-4-methylquinazolin-2-yl)carbamimidoyl]-C-methylcarbonimidoyl]benzoic acid is COc1ccc2c(C)nc(N=C(N)N=C(C)c3ccccc3C(=O)O)nc2c1.
What is the InChIKey of 2-[N-[N'-(7-methoxy-4-methylquinazolin-2-yl)carbamimidoyl]-C-methylcarbonimidoyl]benzoic acid?
The InChIKey is JDXKSYFSSITHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3/c1-11(14-6-4-5-7-16(14)18(26)27)22-19(21)25-20-23-12(2)15-9-8-13(28-3)10-17(15)24-20/h4-10H,1-3H3,(H,26,27)(H2,21,23,24,25).
What are the key properties of 2-[N-[N'-(7-methoxy-4-methylquinazolin-2-yl)carbamimidoyl]-C-methylcarbonimidoyl]benzoic acid?
2-[N-[N'-(7-methoxy-4-methylquinazolin-2-yl)carbamimidoyl]-C-methylcarbonimidoyl]benzoic acid has a molecular weight of 377.40 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[N'-(7-methoxy-4-methylquinazolin-2-yl)carbamimidoyl]-C-methylcarbonimidoyl]benzoic acid is sourced from PubChem (CID 5173293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).