1-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3-phenylurea

C25H23N7O2S — CID 56933477

IUPAC1-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3-phenylurea
SMILESCOc1cccc(-c2nc3sccn3c2-c2ccnc(NCCNC(=O)Nc3ccccc3)n2)c1
InChIInChI=1S/C25H23N7O2S/c1-34-19-9-5-6-17(16-19)21-22(32-14-15-35-25(32)31-21)20-10-11-26-23(30-20)27-12-13-28-24(33)29-18-7-3-2-4-8-18/h2-11,14-16H,12-13H2,1H3,(H,26,27,30)(H2,28,29,33)
InChIKeyYFMIENWRRLJIBZ-UHFFFAOYSA-N
MW485.57 g/mol
LogP4.76
Rot. Bonds8

About 1-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3-phenylurea

1-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3-phenylurea (PubChem CID 56933477) has the molecular formula C25H23N7O2S and a molecular weight of 485.57 g/mol. Its IUPAC name is 1-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3-phenylurea.

Molecular Properties

Compound Name1-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3-phenylurea
PubChem CID56933477
Molecular FormulaC25H23N7O2S
Molecular Weight485.57 g/mol
Exact Mass485.16
IUPAC Name1-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3-phenylurea
SMILESCOc1cccc(-c2nc3sccn3c2-c2ccnc(NCCNC(=O)Nc3ccccc3)n2)c1
InChIInChI=1S/C25H23N7O2S/c1-34-19-9-5-6-17(16-19)21-22(32-14-15-35-25(32)31-21)20-10-11-26-23(30-20)27-12-13-28-24(33)29-18-7-3-2-4-8-18/h2-11,14-16H,12-13H2,1H3,(H,26,27,30)(H2,28,29,33)
InChIKeyYFMIENWRRLJIBZ-UHFFFAOYSA-N
XLogP4.76
TPSA105.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3-phenylurea?
The IUPAC name of 1-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3-phenylurea (CID 56933477) is 1-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3-phenylurea.
What is the SMILES notation for 1-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3-phenylurea?
The canonical SMILES for 1-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3-phenylurea is COc1cccc(-c2nc3sccn3c2-c2ccnc(NCCNC(=O)Nc3ccccc3)n2)c1.
What is the InChIKey of 1-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3-phenylurea?
The InChIKey is YFMIENWRRLJIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O2S/c1-34-19-9-5-6-17(16-19)21-22(32-14-15-35-25(32)31-21)20-10-11-26-23(30-20)27-12-13-28-24(33)29-18-7-3-2-4-8-18/h2-11,14-16H,12-13H2,1H3,(H,26,27,30)(H2,28,29,33).
What are the key properties of 1-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3-phenylurea?
1-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3-phenylurea has a molecular weight of 485.57 g/mol, XLogP of 4.76, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3-phenylurea is sourced from PubChem (CID 56933477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).