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

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

1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]urea (PubChem CID 56933478) has the molecular formula C27H21F6N7O2S and a molecular weight of 621.57 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]urea.

Molecular Properties

Compound Name	1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]urea
PubChem CID	56933478
Molecular Formula	C27H21F6N7O2S
Molecular Weight	621.57 g/mol
Exact Mass	621.14
IUPAC Name	1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]urea
SMILES	COc1cccc(-c2nc3sccn3c2-c2ccnc(NCCNC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c1
InChI	InChI=1S/C27H21F6N7O2S/c1-42-19-4-2-3-15(11-19)21-22(40-9-10-43-25(40)39-21)20-5-6-34-23(38-20)35-7-8-36-24(41)37-18-13-16(26(28,29)30)12-17(14-18)27(31,32)33/h2-6,9-14H,7-8H2,1H3,(H,34,35,38)(H2,36,37,41)
InChIKey	VCRQJMOCBPCBII-UHFFFAOYSA-N
XLogP	6.80
TPSA	105.47 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.57
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]urea?

The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]urea (CID 56933478) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]urea.

What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]urea?

The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]urea is COc1cccc(-c2nc3sccn3c2-c2ccnc(NCCNC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c1.

What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]urea?

The InChIKey is VCRQJMOCBPCBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F6N7O2S/c1-42-19-4-2-3-15(11-19)21-22(40-9-10-43-25(40)39-21)20-5-6-34-23(38-20)35-7-8-36-24(41)37-18-13-16(26(28,29)30)12-17(14-18)27(31,32)33/h2-6,9-14H,7-8H2,1H3,(H,34,35,38)(H2,36,37,41).

What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]urea?

1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]urea has a molecular weight of 621.57 g/mol, XLogP of 6.80, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]urea is sourced from PubChem (CID 56933478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).