[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]urea

C15H11ClFN5O — CID 127048977

IUPAC[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]urea
SMILESNC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C15H11ClFN5O/c16-11-6-9(1-3-12(11)17)21-14-10-5-8(22-15(18)23)2-4-13(10)19-7-20-14/h1-7H,(H3,18,22,23)(H,19,20,21)
InChIKeyHAQCJWCZBZBVHO-UHFFFAOYSA-N
MW331.74 g/mol
LogP3.66
Rot. Bonds3

About [4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]urea

[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]urea (PubChem CID 127048977) has the molecular formula C15H11ClFN5O and a molecular weight of 331.74 g/mol. Its IUPAC name is [4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]urea.

Molecular Properties

Compound Name[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]urea
PubChem CID127048977
Molecular FormulaC15H11ClFN5O
Molecular Weight331.74 g/mol
Exact Mass331.06
IUPAC Name[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]urea
SMILESNC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C15H11ClFN5O/c16-11-6-9(1-3-12(11)17)21-14-10-5-8(22-15(18)23)2-4-13(10)19-7-20-14/h1-7H,(H3,18,22,23)(H,19,20,21)
InChIKeyHAQCJWCZBZBVHO-UHFFFAOYSA-N
XLogP3.66
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.74
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-N-(3-chloro-4-fluorophenyl)quinazoline-4,6-diamine;hydrochloride
CID 21217673
5-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-5-oxopent-3-enoic acid
CID 57177273
(E)-5-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-5-oxopent-3-enoic acid
CID 18176225
N-(3-chloro-4-fluorophenyl)quinazolin-4-amine
CID 725409
2-[(2-chloro-2-fluoroacetyl)amino]-N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]benzamide
CID 142342734
(2R)-2-[(2-chloro-2-fluoroacetyl)amino]-N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-methylpentanamide
CID 134827853
ethyl 2-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxyacetate
CID 66755921
N-(3-chloro-4-fluorophenyl)-6-phenylselanylquinazolin-4-amine
CID 88532585
4-N-(3-chloro-4-fluorophenyl)-6-N-[(3,4-difluorophenyl)methyl]quinazoline-4,6-diamine
CID 156755708
2-chloro-N-[2-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-2-oxoethyl]-2-fluoroacetamide;4-methylphenol
CID 142342837
ethyl 5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxypentanoate
CID 66755406
N-[4-(3,4-difluoroanilino)quinazolin-6-yl]-2-(methylamino)acetamide
CID 19365861

Frequently Asked Questions

What is the IUPAC name of [4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]urea?
The IUPAC name of [4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]urea (CID 127048977) is [4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]urea.
What is the SMILES notation for [4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]urea?
The canonical SMILES for [4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]urea is NC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1.
What is the InChIKey of [4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]urea?
The InChIKey is HAQCJWCZBZBVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFN5O/c16-11-6-9(1-3-12(11)17)21-14-10-5-8(22-15(18)23)2-4-13(10)19-7-20-14/h1-7H,(H3,18,22,23)(H,19,20,21).
What are the key properties of [4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]urea?
[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]urea has a molecular weight of 331.74 g/mol, XLogP of 3.66, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]urea is sourced from PubChem (CID 127048977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).