N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide

C17H11Cl2FN4O — CID 10362209

IUPACN-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2ncnc(Nc3cc(Cl)c(Cl)cc3F)c2c1
InChIInChI=1S/C17H11Cl2FN4O/c1-2-16(25)23-9-3-4-14-10(5-9)17(22-8-21-14)24-15-7-12(19)11(18)6-13(15)20/h2-8H,1H2,(H,23,25)(H,21,22,24)
InChIKeyBYJCHKAVUQQEQZ-UHFFFAOYSA-N
MW377.21 g/mol
LogP4.94
Rot. Bonds4

About N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide

N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide (PubChem CID 10362209) has the molecular formula C17H11Cl2FN4O and a molecular weight of 377.21 g/mol. Its IUPAC name is N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide
PubChem CID10362209
Molecular FormulaC17H11Cl2FN4O
Molecular Weight377.21 g/mol
Exact Mass376.03
IUPAC NameN-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2ncnc(Nc3cc(Cl)c(Cl)cc3F)c2c1
InChIInChI=1S/C17H11Cl2FN4O/c1-2-16(25)23-9-3-4-14-10(5-9)17(22-8-21-14)24-15-7-12(19)11(18)6-13(15)20/h2-8H,1H2,(H,23,25)(H,21,22,24)
InChIKeyBYJCHKAVUQQEQZ-UHFFFAOYSA-N
XLogP4.94
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.21
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide?
The IUPAC name of N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide (CID 10362209) is N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide?
The canonical SMILES for N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1ccc2ncnc(Nc3cc(Cl)c(Cl)cc3F)c2c1.
What is the InChIKey of N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide?
The InChIKey is BYJCHKAVUQQEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2FN4O/c1-2-16(25)23-9-3-4-14-10(5-9)17(22-8-21-14)24-15-7-12(19)11(18)6-13(15)20/h2-8H,1H2,(H,23,25)(H,21,22,24).
What are the key properties of N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide?
N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide has a molecular weight of 377.21 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 10362209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).