N-[6-chloro-3-[(E)-furan-2-ylmethylideneamino]-4-methyliminoquinazolin-2-yl]-2-phenylacetamide

C22H18ClN5O2 — CID 137253733

IUPACN-[6-chloro-3-[(E)-furan-2-ylmethylideneamino]-4-methyliminoquinazolin-2-yl]-2-phenylacetamide
SMILESC/N=c1\c2cc(Cl)ccc2nc(NC(=O)Cc2ccccc2)n1/N=C/c1ccco1
InChIInChI=1S/C22H18ClN5O2/c1-24-21-18-13-16(23)9-10-19(18)26-22(28(21)25-14-17-8-5-11-30-17)27-20(29)12-15-6-3-2-4-7-15/h2-11,13-14H,12H2,1H3,(H,26,27,29)/b24-21+,25-14+
InChIKeyMCWBVBLAXVZYPX-BWCGRHRLSA-N
MW419.87 g/mol
LogP3.88
Rot. Bonds5

About N-[6-chloro-3-[(E)-furan-2-ylmethylideneamino]-4-methyliminoquinazolin-2-yl]-2-phenylacetamide

N-[6-chloro-3-[(E)-furan-2-ylmethylideneamino]-4-methyliminoquinazolin-2-yl]-2-phenylacetamide (PubChem CID 137253733) has the molecular formula C22H18ClN5O2 and a molecular weight of 419.87 g/mol. Its IUPAC name is N-[6-chloro-3-[(E)-furan-2-ylmethylideneamino]-4-methyliminoquinazolin-2-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[6-chloro-3-[(E)-furan-2-ylmethylideneamino]-4-methyliminoquinazolin-2-yl]-2-phenylacetamide
PubChem CID137253733
Molecular FormulaC22H18ClN5O2
Molecular Weight419.87 g/mol
Exact Mass419.11
IUPAC NameN-[6-chloro-3-[(E)-furan-2-ylmethylideneamino]-4-methyliminoquinazolin-2-yl]-2-phenylacetamide
SMILESC/N=c1\c2cc(Cl)ccc2nc(NC(=O)Cc2ccccc2)n1/N=C/c1ccco1
InChIInChI=1S/C22H18ClN5O2/c1-24-21-18-13-16(23)9-10-19(18)26-22(28(21)25-14-17-8-5-11-30-17)27-20(29)12-15-6-3-2-4-7-15/h2-11,13-14H,12H2,1H3,(H,26,27,29)/b24-21+,25-14+
InChIKeyMCWBVBLAXVZYPX-BWCGRHRLSA-N
XLogP3.88
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-3-[(E)-furan-2-ylmethylideneamino]-4-methyliminoquinazolin-2-yl]-2-phenylacetamide?
The IUPAC name of N-[6-chloro-3-[(E)-furan-2-ylmethylideneamino]-4-methyliminoquinazolin-2-yl]-2-phenylacetamide (CID 137253733) is N-[6-chloro-3-[(E)-furan-2-ylmethylideneamino]-4-methyliminoquinazolin-2-yl]-2-phenylacetamide.
What is the SMILES notation for N-[6-chloro-3-[(E)-furan-2-ylmethylideneamino]-4-methyliminoquinazolin-2-yl]-2-phenylacetamide?
The canonical SMILES for N-[6-chloro-3-[(E)-furan-2-ylmethylideneamino]-4-methyliminoquinazolin-2-yl]-2-phenylacetamide is C/N=c1\c2cc(Cl)ccc2nc(NC(=O)Cc2ccccc2)n1/N=C/c1ccco1.
What is the InChIKey of N-[6-chloro-3-[(E)-furan-2-ylmethylideneamino]-4-methyliminoquinazolin-2-yl]-2-phenylacetamide?
The InChIKey is MCWBVBLAXVZYPX-BWCGRHRLSA-N. The full InChI is InChI=1S/C22H18ClN5O2/c1-24-21-18-13-16(23)9-10-19(18)26-22(28(21)25-14-17-8-5-11-30-17)27-20(29)12-15-6-3-2-4-7-15/h2-11,13-14H,12H2,1H3,(H,26,27,29)/b24-21+,25-14+.
What are the key properties of N-[6-chloro-3-[(E)-furan-2-ylmethylideneamino]-4-methyliminoquinazolin-2-yl]-2-phenylacetamide?
N-[6-chloro-3-[(E)-furan-2-ylmethylideneamino]-4-methyliminoquinazolin-2-yl]-2-phenylacetamide has a molecular weight of 419.87 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-3-[(E)-furan-2-ylmethylideneamino]-4-methyliminoquinazolin-2-yl]-2-phenylacetamide is sourced from PubChem (CID 137253733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).