methyl 4-[[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxylate

C23H18ClN5O3 — CID 86662386

IUPACmethyl 4-[[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxylate
SMILESCOC(=O)c1cccc2c(NCc3cccc(NC(=O)c4ccnc(Cl)c4)c3)ncnc12
InChIInChI=1S/C23H18ClN5O3/c1-32-23(31)18-7-3-6-17-20(18)27-13-28-21(17)26-12-14-4-2-5-16(10-14)29-22(30)15-8-9-25-19(24)11-15/h2-11,13H,12H2,1H3,(H,29,30)(H,26,27,28)
InChIKeyFGVFDVHSSZMTDH-UHFFFAOYSA-N
MW447.88 g/mol
LogP4.33
Rot. Bonds6

About methyl 4-[[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxylate

methyl 4-[[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxylate (PubChem CID 86662386) has the molecular formula C23H18ClN5O3 and a molecular weight of 447.88 g/mol. Its IUPAC name is methyl 4-[[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxylate
PubChem CID86662386
Molecular FormulaC23H18ClN5O3
Molecular Weight447.88 g/mol
Exact Mass447.11
IUPAC Namemethyl 4-[[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxylate
SMILESCOC(=O)c1cccc2c(NCc3cccc(NC(=O)c4ccnc(Cl)c4)c3)ncnc12
InChIInChI=1S/C23H18ClN5O3/c1-32-23(31)18-7-3-6-17-20(18)27-13-28-21(17)26-12-14-4-2-5-16(10-14)29-22(30)15-8-9-25-19(24)11-15/h2-11,13H,12H2,1H3,(H,29,30)(H,26,27,28)
InChIKeyFGVFDVHSSZMTDH-UHFFFAOYSA-N
XLogP4.33
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.88
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxylate?
The IUPAC name of methyl 4-[[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxylate (CID 86662386) is methyl 4-[[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxylate.
What is the SMILES notation for methyl 4-[[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxylate?
The canonical SMILES for methyl 4-[[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxylate is COC(=O)c1cccc2c(NCc3cccc(NC(=O)c4ccnc(Cl)c4)c3)ncnc12.
What is the InChIKey of methyl 4-[[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxylate?
The InChIKey is FGVFDVHSSZMTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5O3/c1-32-23(31)18-7-3-6-17-20(18)27-13-28-21(17)26-12-14-4-2-5-16(10-14)29-22(30)15-8-9-25-19(24)11-15/h2-11,13H,12H2,1H3,(H,29,30)(H,26,27,28).
What are the key properties of methyl 4-[[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxylate?
methyl 4-[[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxylate has a molecular weight of 447.88 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxylate is sourced from PubChem (CID 86662386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).