4-[[3-(2,3-dihydro-1-benzofuran-5-carbonylamino)phenyl]methylamino]quinazoline-8-carboxamide

C25H21N5O3 — CID 66763392

IUPAC4-[[3-(2,3-dihydro-1-benzofuran-5-carbonylamino)phenyl]methylamino]quinazoline-8-carboxamide
SMILESNC(=O)c1cccc2c(NCc3cccc(NC(=O)c4ccc5c(c4)CCO5)c3)ncnc12
InChIInChI=1S/C25H21N5O3/c26-23(31)19-5-2-6-20-22(19)28-14-29-24(20)27-13-15-3-1-4-18(11-15)30-25(32)17-7-8-21-16(12-17)9-10-33-21/h1-8,11-12,14H,9-10,13H2,(H2,26,31)(H,30,32)(H,27,28,29)
InChIKeyFWHSZSDGPFVMOC-UHFFFAOYSA-N
MW439.48 g/mol
LogP3.53
Rot. Bonds6

About 4-[[3-(2,3-dihydro-1-benzofuran-5-carbonylamino)phenyl]methylamino]quinazoline-8-carboxamide

4-[[3-(2,3-dihydro-1-benzofuran-5-carbonylamino)phenyl]methylamino]quinazoline-8-carboxamide (PubChem CID 66763392) has the molecular formula C25H21N5O3 and a molecular weight of 439.48 g/mol. Its IUPAC name is 4-[[3-(2,3-dihydro-1-benzofuran-5-carbonylamino)phenyl]methylamino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[3-(2,3-dihydro-1-benzofuran-5-carbonylamino)phenyl]methylamino]quinazoline-8-carboxamide
PubChem CID66763392
Molecular FormulaC25H21N5O3
Molecular Weight439.48 g/mol
Exact Mass439.16
IUPAC Name4-[[3-(2,3-dihydro-1-benzofuran-5-carbonylamino)phenyl]methylamino]quinazoline-8-carboxamide
SMILESNC(=O)c1cccc2c(NCc3cccc(NC(=O)c4ccc5c(c4)CCO5)c3)ncnc12
InChIInChI=1S/C25H21N5O3/c26-23(31)19-5-2-6-20-22(19)28-14-29-24(20)27-13-15-3-1-4-18(11-15)30-25(32)17-7-8-21-16(12-17)9-10-33-21/h1-8,11-12,14H,9-10,13H2,(H2,26,31)(H,30,32)(H,27,28,29)
InChIKeyFWHSZSDGPFVMOC-UHFFFAOYSA-N
XLogP3.53
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2,3-dihydro-1-benzofuran-5-carbonylamino)phenyl]methylamino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[3-(2,3-dihydro-1-benzofuran-5-carbonylamino)phenyl]methylamino]quinazoline-8-carboxamide (CID 66763392) is 4-[[3-(2,3-dihydro-1-benzofuran-5-carbonylamino)phenyl]methylamino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[3-(2,3-dihydro-1-benzofuran-5-carbonylamino)phenyl]methylamino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[3-(2,3-dihydro-1-benzofuran-5-carbonylamino)phenyl]methylamino]quinazoline-8-carboxamide is NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4ccc5c(c4)CCO5)c3)ncnc12.
What is the InChIKey of 4-[[3-(2,3-dihydro-1-benzofuran-5-carbonylamino)phenyl]methylamino]quinazoline-8-carboxamide?
The InChIKey is FWHSZSDGPFVMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O3/c26-23(31)19-5-2-6-20-22(19)28-14-29-24(20)27-13-15-3-1-4-18(11-15)30-25(32)17-7-8-21-16(12-17)9-10-33-21/h1-8,11-12,14H,9-10,13H2,(H2,26,31)(H,30,32)(H,27,28,29).
What are the key properties of 4-[[3-(2,3-dihydro-1-benzofuran-5-carbonylamino)phenyl]methylamino]quinazoline-8-carboxamide?
4-[[3-(2,3-dihydro-1-benzofuran-5-carbonylamino)phenyl]methylamino]quinazoline-8-carboxamide has a molecular weight of 439.48 g/mol, XLogP of 3.53, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2,3-dihydro-1-benzofuran-5-carbonylamino)phenyl]methylamino]quinazoline-8-carboxamide is sourced from PubChem (CID 66763392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).