1-(3-acetylphenyl)-3-[4-(3,4-dimethoxyanilino)quinazolin-6-yl]urea

C25H23N5O4 — CID 44569793

IUPAC1-(3-acetylphenyl)-3-[4-(3,4-dimethoxyanilino)quinazolin-6-yl]urea
SMILESCOc1ccc(Nc2ncnc3ccc(NC(=O)Nc4cccc(C(C)=O)c4)cc23)cc1OC
InChIInChI=1S/C25H23N5O4/c1-15(31)16-5-4-6-17(11-16)29-25(32)30-18-7-9-21-20(12-18)24(27-14-26-21)28-19-8-10-22(33-2)23(13-19)34-3/h4-14H,1-3H3,(H,26,27,28)(H2,29,30,32)
InChIKeyPPNFQOCFASZNJI-UHFFFAOYSA-N
MW457.49 g/mol
LogP5.24
Rot. Bonds7

About 1-(3-acetylphenyl)-3-[4-(3,4-dimethoxyanilino)quinazolin-6-yl]urea

1-(3-acetylphenyl)-3-[4-(3,4-dimethoxyanilino)quinazolin-6-yl]urea (PubChem CID 44569793) has the molecular formula C25H23N5O4 and a molecular weight of 457.49 g/mol. Its IUPAC name is 1-(3-acetylphenyl)-3-[4-(3,4-dimethoxyanilino)quinazolin-6-yl]urea.

Molecular Properties

Compound Name1-(3-acetylphenyl)-3-[4-(3,4-dimethoxyanilino)quinazolin-6-yl]urea
PubChem CID44569793
Molecular FormulaC25H23N5O4
Molecular Weight457.49 g/mol
Exact Mass457.18
IUPAC Name1-(3-acetylphenyl)-3-[4-(3,4-dimethoxyanilino)quinazolin-6-yl]urea
SMILESCOc1ccc(Nc2ncnc3ccc(NC(=O)Nc4cccc(C(C)=O)c4)cc23)cc1OC
InChIInChI=1S/C25H23N5O4/c1-15(31)16-5-4-6-17(11-16)29-25(32)30-18-7-9-21-20(12-18)24(27-14-26-21)28-19-8-10-22(33-2)23(13-19)34-3/h4-14H,1-3H3,(H,26,27,28)(H2,29,30,32)
InChIKeyPPNFQOCFASZNJI-UHFFFAOYSA-N
XLogP5.24
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.49
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-acetylphenyl)-3-[4-(3-methoxyanilino)quinazolin-6-yl]urea
CID 44569443
1-(4-bromophenyl)-3-[4-(3-methoxyanilino)quinazolin-6-yl]urea
CID 44569335
(E)-3-(3,4-dimethoxyphenyl)-1-[3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]prop-2-en-1-one
CID 127045057
N-(3-acetylphenyl)-6-(3,4-dimethoxyanilino)pyrimidine-4-carboxamide
CID 109359259
1-[3-[(6-ethylquinazolin-4-yl)amino]phenyl]ethanone
CID 21002622
(E)-3-(3,4-dimethoxyphenyl)-1-[3-(quinazolin-4-ylamino)phenyl]prop-2-en-1-one
CID 127045208
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-methoxybenzamide
CID 71761877
N-(3-acetylphenyl)-4-(3,4-dimethoxyanilino)pyridine-2-carboxamide
CID 109222033
1-(3,4-dichlorophenyl)-3-[4-(4-methoxyanilino)quinazolin-6-yl]urea
CID 44569611
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]urea
CID 56658587
methyl 3-[(6-fluoroquinazolin-4-yl)amino]benzoate
CID 110434578
(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-oxopent-2-enamide
CID 5329078

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylphenyl)-3-[4-(3,4-dimethoxyanilino)quinazolin-6-yl]urea?
The IUPAC name of 1-(3-acetylphenyl)-3-[4-(3,4-dimethoxyanilino)quinazolin-6-yl]urea (CID 44569793) is 1-(3-acetylphenyl)-3-[4-(3,4-dimethoxyanilino)quinazolin-6-yl]urea.
What is the SMILES notation for 1-(3-acetylphenyl)-3-[4-(3,4-dimethoxyanilino)quinazolin-6-yl]urea?
The canonical SMILES for 1-(3-acetylphenyl)-3-[4-(3,4-dimethoxyanilino)quinazolin-6-yl]urea is COc1ccc(Nc2ncnc3ccc(NC(=O)Nc4cccc(C(C)=O)c4)cc23)cc1OC.
What is the InChIKey of 1-(3-acetylphenyl)-3-[4-(3,4-dimethoxyanilino)quinazolin-6-yl]urea?
The InChIKey is PPNFQOCFASZNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O4/c1-15(31)16-5-4-6-17(11-16)29-25(32)30-18-7-9-21-20(12-18)24(27-14-26-21)28-19-8-10-22(33-2)23(13-19)34-3/h4-14H,1-3H3,(H,26,27,28)(H2,29,30,32).
What are the key properties of 1-(3-acetylphenyl)-3-[4-(3,4-dimethoxyanilino)quinazolin-6-yl]urea?
1-(3-acetylphenyl)-3-[4-(3,4-dimethoxyanilino)quinazolin-6-yl]urea has a molecular weight of 457.49 g/mol, XLogP of 5.24, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylphenyl)-3-[4-(3,4-dimethoxyanilino)quinazolin-6-yl]urea is sourced from PubChem (CID 44569793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).