N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(ethylcarbamoylamino)benzamide

C24H20ClFN6O2 — CID 122195690

IUPACN-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(ethylcarbamoylamino)benzamide
SMILESCCNC(=O)Nc1ccc(C(=O)Nc2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)cc1
InChIInChI=1S/C24H20ClFN6O2/c1-2-27-24(34)32-15-5-3-14(4-6-15)23(33)31-16-8-10-21-18(11-16)22(29-13-28-21)30-17-7-9-20(26)19(25)12-17/h3-13H,2H2,1H3,(H,31,33)(H2,27,32,34)(H,28,29,30)
InChIKeyHVRYIRJKLABXOI-UHFFFAOYSA-N
MW478.92 g/mol
LogP5.56
Rot. Bonds6

About N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(ethylcarbamoylamino)benzamide

N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(ethylcarbamoylamino)benzamide (PubChem CID 122195690) has the molecular formula C24H20ClFN6O2 and a molecular weight of 478.92 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(ethylcarbamoylamino)benzamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(ethylcarbamoylamino)benzamide
PubChem CID122195690
Molecular FormulaC24H20ClFN6O2
Molecular Weight478.92 g/mol
Exact Mass478.13
IUPAC NameN-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(ethylcarbamoylamino)benzamide
SMILESCCNC(=O)Nc1ccc(C(=O)Nc2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)cc1
InChIInChI=1S/C24H20ClFN6O2/c1-2-27-24(34)32-15-5-3-14(4-6-15)23(33)31-16-8-10-21-18(11-16)22(29-13-28-21)30-17-7-9-20(26)19(25)12-17/h3-13H,2H2,1H3,(H,31,33)(H2,27,32,34)(H,28,29,30)
InChIKeyHVRYIRJKLABXOI-UHFFFAOYSA-N
XLogP5.56
TPSA108.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.92
LogP ≤ 55.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(ethylcarbamoylamino)benzamide?
The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(ethylcarbamoylamino)benzamide (CID 122195690) is N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(ethylcarbamoylamino)benzamide.
What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(ethylcarbamoylamino)benzamide?
The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(ethylcarbamoylamino)benzamide is CCNC(=O)Nc1ccc(C(=O)Nc2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)cc1.
What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(ethylcarbamoylamino)benzamide?
The InChIKey is HVRYIRJKLABXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN6O2/c1-2-27-24(34)32-15-5-3-14(4-6-15)23(33)31-16-8-10-21-18(11-16)22(29-13-28-21)30-17-7-9-20(26)19(25)12-17/h3-13H,2H2,1H3,(H,31,33)(H2,27,32,34)(H,28,29,30).
What are the key properties of N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(ethylcarbamoylamino)benzamide?
N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(ethylcarbamoylamino)benzamide has a molecular weight of 478.92 g/mol, XLogP of 5.56, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(ethylcarbamoylamino)benzamide is sourced from PubChem (CID 122195690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).