1-[5-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea

C22H22N6O3S — CID 166630835

IUPAC1-[5-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea
SMILESCOc1cc2ncnc(NCCc3cnc(NC(=O)Nc4ccccc4)s3)c2cc1OC
InChIInChI=1S/C22H22N6O3S/c1-30-18-10-16-17(11-19(18)31-2)25-13-26-20(16)23-9-8-15-12-24-22(32-15)28-21(29)27-14-6-4-3-5-7-14/h3-7,10-13H,8-9H2,1-2H3,(H,23,25,26)(H2,24,27,28,29)
InChIKeyYRWLMJGCYQGYBC-UHFFFAOYSA-N
MW450.52 g/mol
LogP4.40
Rot. Bonds8

About 1-[5-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea

1-[5-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea (PubChem CID 166630835) has the molecular formula C22H22N6O3S and a molecular weight of 450.52 g/mol. Its IUPAC name is 1-[5-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[5-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea
PubChem CID166630835
Molecular FormulaC22H22N6O3S
Molecular Weight450.52 g/mol
Exact Mass450.15
IUPAC Name1-[5-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea
SMILESCOc1cc2ncnc(NCCc3cnc(NC(=O)Nc4ccccc4)s3)c2cc1OC
InChIInChI=1S/C22H22N6O3S/c1-30-18-10-16-17(11-19(18)31-2)25-13-26-20(16)23-9-8-15-12-24-22(32-15)28-21(29)27-14-6-4-3-5-7-14/h3-7,10-13H,8-9H2,1-2H3,(H,23,25,26)(H2,24,27,28,29)
InChIKeyYRWLMJGCYQGYBC-UHFFFAOYSA-N
XLogP4.40
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[5-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea with MolForge

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Related Compounds

6,7-dimethoxy-~{N}-[(1~{R})-1-phenylethyl]quinazolin-4-amine
CID 6926621
N-(3-fluorophenyl)-2-{2-[(7-{3-[4-(hydroxymethyl)piperidin-1-yl]propoxy}-6-methoxyquinazolin-4-yl)amino]-1,3-thiazol-5-yl}acetamide
CID 9916282
4-(3-Methylsulfanylanilino)-6,7-Dimethoxyquinazoline
CID 1714
(4-(3-(6,7-Diethoxy-Quinazolin-4-Ylamino)-Phenyl)-Thiazol-2-Yl)-Methanol
CID 5740
N-benzyl-6,7-dimethoxyquinazolin-4-amine
CID 1474877
6,7-dimethoxy-N-(3-methoxyphenyl)quinazolin-4-amine
CID 2808988
Bay-293
CID 137322663
2-[[7-[3-[Ethyl(2-hydroxyethyl)amino]propoxy]-6-methoxy-4-quinazolinyl]amino]-N-(3-fluorophenyl)-5-thiazoleacetamide
CID 11504974
N-(2,3-difluorophenyl)-2-{2-[(7-{3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy}-6-methoxyquinazolin-4-yl)amino]-1,3-thiazol-5-yl}acetamide
CID 11628500
N-(3-fluorophenyl)-2-[2-[[7-[2-[4-(2-hydroxyethyl)piperidin-1-yl]ethoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide
CID 11692745
Bpr-1K871
CID 126970666
N-(1-benzylpiperidin-4-yl)-6,7-dimethoxyquinazolin-4-amine
CID 2808856

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea?
The IUPAC name of 1-[5-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea (CID 166630835) is 1-[5-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea.
What is the SMILES notation for 1-[5-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea?
The canonical SMILES for 1-[5-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea is COc1cc2ncnc(NCCc3cnc(NC(=O)Nc4ccccc4)s3)c2cc1OC.
What is the InChIKey of 1-[5-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea?
The InChIKey is YRWLMJGCYQGYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3S/c1-30-18-10-16-17(11-19(18)31-2)25-13-26-20(16)23-9-8-15-12-24-22(32-15)28-21(29)27-14-6-4-3-5-7-14/h3-7,10-13H,8-9H2,1-2H3,(H,23,25,26)(H2,24,27,28,29).
What are the key properties of 1-[5-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea?
1-[5-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea has a molecular weight of 450.52 g/mol, XLogP of 4.40, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea is sourced from PubChem (CID 166630835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).