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

C22H21ClN6O3S — CID 45137852

IUPAC1-(3-chlorophenyl)-3-[5-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]ethyl]-1,3-thiazol-2-yl]urea
SMILESCOc1cc2ncnc(NCCc3cnc(NC(=O)Nc4cccc(Cl)c4)s3)c2cc1OC
InChIInChI=1S/C22H21ClN6O3S/c1-31-18-9-16-17(10-19(18)32-2)26-12-27-20(16)24-7-6-15-11-25-22(33-15)29-21(30)28-14-5-3-4-13(23)8-14/h3-5,8-12H,6-7H2,1-2H3,(H,24,26,27)(H2,25,28,29,30)
InChIKeyPQRLGIDPABEWJF-UHFFFAOYSA-N
MW484.97 g/mol
LogP5.06
Rot. Bonds8

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

1-(3-chlorophenyl)-3-[5-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]ethyl]-1,3-thiazol-2-yl]urea (PubChem CID 45137852) has the molecular formula C22H21ClN6O3S and a molecular weight of 484.97 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[5-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]ethyl]-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[5-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]ethyl]-1,3-thiazol-2-yl]urea
PubChem CID45137852
Molecular FormulaC22H21ClN6O3S
Molecular Weight484.97 g/mol
Exact Mass484.11
IUPAC Name1-(3-chlorophenyl)-3-[5-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]ethyl]-1,3-thiazol-2-yl]urea
SMILESCOc1cc2ncnc(NCCc3cnc(NC(=O)Nc4cccc(Cl)c4)s3)c2cc1OC
InChIInChI=1S/C22H21ClN6O3S/c1-31-18-9-16-17(10-19(18)32-2)26-12-27-20(16)24-7-6-15-11-25-22(33-15)29-21(30)28-14-5-3-4-13(23)8-14/h3-5,8-12H,6-7H2,1-2H3,(H,24,26,27)(H2,25,28,29,30)
InChIKeyPQRLGIDPABEWJF-UHFFFAOYSA-N
XLogP5.06
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.97
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[5-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]ethyl]-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[5-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]ethyl]-1,3-thiazol-2-yl]urea (CID 45137852) is 1-(3-chlorophenyl)-3-[5-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]ethyl]-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[5-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]ethyl]-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[5-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]ethyl]-1,3-thiazol-2-yl]urea is COc1cc2ncnc(NCCc3cnc(NC(=O)Nc4cccc(Cl)c4)s3)c2cc1OC.
What is the InChIKey of 1-(3-chlorophenyl)-3-[5-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]ethyl]-1,3-thiazol-2-yl]urea?
The InChIKey is PQRLGIDPABEWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O3S/c1-31-18-9-16-17(10-19(18)32-2)26-12-27-20(16)24-7-6-15-11-25-22(33-15)29-21(30)28-14-5-3-4-13(23)8-14/h3-5,8-12H,6-7H2,1-2H3,(H,24,26,27)(H2,25,28,29,30).
What are the key properties of 1-(3-chlorophenyl)-3-[5-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]ethyl]-1,3-thiazol-2-yl]urea?
1-(3-chlorophenyl)-3-[5-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]ethyl]-1,3-thiazol-2-yl]urea has a molecular weight of 484.97 g/mol, XLogP of 5.06, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[5-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]ethyl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 45137852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).