2-chloro-4-methoxy-N-[6-[3-(prop-2-enoylamino)phenyl]quinazolin-4-yl]benzamide

C25H19ClN4O3 — CID 152692068

IUPAC2-chloro-4-methoxy-N-[6-[3-(prop-2-enoylamino)phenyl]quinazolin-4-yl]benzamide
SMILESC=CC(=O)Nc1cccc(-c2ccc3ncnc(NC(=O)c4ccc(OC)cc4Cl)c3c2)c1
InChIInChI=1S/C25H19ClN4O3/c1-3-23(31)29-17-6-4-5-15(11-17)16-7-10-22-20(12-16)24(28-14-27-22)30-25(32)19-9-8-18(33-2)13-21(19)26/h3-14H,1H2,2H3,(H,29,31)(H,27,28,30,32)
InChIKeyZPTXIAXSUWTNFD-UHFFFAOYSA-N
MW458.91 g/mol
LogP5.34
Rot. Bonds6

About 2-chloro-4-methoxy-N-[6-[3-(prop-2-enoylamino)phenyl]quinazolin-4-yl]benzamide

2-chloro-4-methoxy-N-[6-[3-(prop-2-enoylamino)phenyl]quinazolin-4-yl]benzamide (PubChem CID 152692068) has the molecular formula C25H19ClN4O3 and a molecular weight of 458.91 g/mol. Its IUPAC name is 2-chloro-4-methoxy-N-[6-[3-(prop-2-enoylamino)phenyl]quinazolin-4-yl]benzamide.

Molecular Properties

Compound Name2-chloro-4-methoxy-N-[6-[3-(prop-2-enoylamino)phenyl]quinazolin-4-yl]benzamide
PubChem CID152692068
Molecular FormulaC25H19ClN4O3
Molecular Weight458.91 g/mol
Exact Mass458.11
IUPAC Name2-chloro-4-methoxy-N-[6-[3-(prop-2-enoylamino)phenyl]quinazolin-4-yl]benzamide
SMILESC=CC(=O)Nc1cccc(-c2ccc3ncnc(NC(=O)c4ccc(OC)cc4Cl)c3c2)c1
InChIInChI=1S/C25H19ClN4O3/c1-3-23(31)29-17-6-4-5-15(11-17)16-7-10-22-20(12-16)24(28-14-27-22)30-25(32)19-9-8-18(33-2)13-21(19)26/h3-14H,1H2,2H3,(H,29,31)(H,27,28,30,32)
InChIKeyZPTXIAXSUWTNFD-UHFFFAOYSA-N
XLogP5.34
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.91
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methoxy-N-[6-[3-(prop-2-enoylamino)phenyl]quinazolin-4-yl]benzamide?
The IUPAC name of 2-chloro-4-methoxy-N-[6-[3-(prop-2-enoylamino)phenyl]quinazolin-4-yl]benzamide (CID 152692068) is 2-chloro-4-methoxy-N-[6-[3-(prop-2-enoylamino)phenyl]quinazolin-4-yl]benzamide.
What is the SMILES notation for 2-chloro-4-methoxy-N-[6-[3-(prop-2-enoylamino)phenyl]quinazolin-4-yl]benzamide?
The canonical SMILES for 2-chloro-4-methoxy-N-[6-[3-(prop-2-enoylamino)phenyl]quinazolin-4-yl]benzamide is C=CC(=O)Nc1cccc(-c2ccc3ncnc(NC(=O)c4ccc(OC)cc4Cl)c3c2)c1.
What is the InChIKey of 2-chloro-4-methoxy-N-[6-[3-(prop-2-enoylamino)phenyl]quinazolin-4-yl]benzamide?
The InChIKey is ZPTXIAXSUWTNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN4O3/c1-3-23(31)29-17-6-4-5-15(11-17)16-7-10-22-20(12-16)24(28-14-27-22)30-25(32)19-9-8-18(33-2)13-21(19)26/h3-14H,1H2,2H3,(H,29,31)(H,27,28,30,32).
What are the key properties of 2-chloro-4-methoxy-N-[6-[3-(prop-2-enoylamino)phenyl]quinazolin-4-yl]benzamide?
2-chloro-4-methoxy-N-[6-[3-(prop-2-enoylamino)phenyl]quinazolin-4-yl]benzamide has a molecular weight of 458.91 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methoxy-N-[6-[3-(prop-2-enoylamino)phenyl]quinazolin-4-yl]benzamide is sourced from PubChem (CID 152692068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).