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

C22H16ClFN6O2 — CID 122195689

IUPAC4-(carbamoylamino)-N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]benzamide
SMILESNC(=O)Nc1ccc(C(=O)Nc2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)cc1
InChIInChI=1S/C22H16ClFN6O2/c23-17-10-15(5-7-18(17)24)28-20-16-9-14(6-8-19(16)26-11-27-20)29-21(31)12-1-3-13(4-2-12)30-22(25)32/h1-11H,(H,29,31)(H3,25,30,32)(H,26,27,28)
InChIKeyXEWDTZOOQNFSOM-UHFFFAOYSA-N
MW450.86 g/mol
LogP4.91
Rot. Bonds5

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

4-(carbamoylamino)-N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]benzamide (PubChem CID 122195689) has the molecular formula C22H16ClFN6O2 and a molecular weight of 450.86 g/mol. Its IUPAC name is 4-(carbamoylamino)-N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]benzamide.

Molecular Properties

Compound Name4-(carbamoylamino)-N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]benzamide
PubChem CID122195689
Molecular FormulaC22H16ClFN6O2
Molecular Weight450.86 g/mol
Exact Mass450.10
IUPAC Name4-(carbamoylamino)-N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]benzamide
SMILESNC(=O)Nc1ccc(C(=O)Nc2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)cc1
InChIInChI=1S/C22H16ClFN6O2/c23-17-10-15(5-7-18(17)24)28-20-16-9-14(6-8-19(16)26-11-27-20)29-21(31)12-1-3-13(4-2-12)30-22(25)32/h1-11H,(H,29,31)(H3,25,30,32)(H,26,27,28)
InChIKeyXEWDTZOOQNFSOM-UHFFFAOYSA-N
XLogP4.91
TPSA122.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.86
LogP ≤ 54.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(carbamoylamino)-N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]benzamide?
The IUPAC name of 4-(carbamoylamino)-N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]benzamide (CID 122195689) is 4-(carbamoylamino)-N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]benzamide.
What is the SMILES notation for 4-(carbamoylamino)-N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]benzamide?
The canonical SMILES for 4-(carbamoylamino)-N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]benzamide is NC(=O)Nc1ccc(C(=O)Nc2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)cc1.
What is the InChIKey of 4-(carbamoylamino)-N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]benzamide?
The InChIKey is XEWDTZOOQNFSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN6O2/c23-17-10-15(5-7-18(17)24)28-20-16-9-14(6-8-19(16)26-11-27-20)29-21(31)12-1-3-13(4-2-12)30-22(25)32/h1-11H,(H,29,31)(H3,25,30,32)(H,26,27,28).
What are the key properties of 4-(carbamoylamino)-N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]benzamide?
4-(carbamoylamino)-N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]benzamide has a molecular weight of 450.86 g/mol, XLogP of 4.91, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(carbamoylamino)-N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]benzamide is sourced from PubChem (CID 122195689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).