1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[2-[2-(dimethylamino)ethylamino]-1,3-thiazol-4-yl]pyrimidin-4-yl]oxyphenyl]urea

C25H23ClF3N7O2S — CID 58917190

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[2-[2-(dimethylamino)ethylamino]-1,3-thiazol-4-yl]pyrimidin-4-yl]oxyphenyl]urea
SMILESCN(C)CCNc1nc(-c2cc(Oc3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ncn2)cs1
InChIInChI=1S/C25H23ClF3N7O2S/c1-36(2)9-8-30-24-35-21(13-39-24)20-12-22(32-14-31-20)38-17-5-3-4-15(10-17)33-23(37)34-16-6-7-19(26)18(11-16)25(27,28)29/h3-7,10-14H,8-9H2,1-2H3,(H,30,35)(H2,33,34,37)
InChIKeyREXYXVBNGFWHKY-UHFFFAOYSA-N
MW578.02 g/mol
LogP6.68
Rot. Bonds9

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[2-[2-(dimethylamino)ethylamino]-1,3-thiazol-4-yl]pyrimidin-4-yl]oxyphenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[2-[2-(dimethylamino)ethylamino]-1,3-thiazol-4-yl]pyrimidin-4-yl]oxyphenyl]urea (PubChem CID 58917190) has the molecular formula C25H23ClF3N7O2S and a molecular weight of 578.02 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[2-[2-(dimethylamino)ethylamino]-1,3-thiazol-4-yl]pyrimidin-4-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[2-[2-(dimethylamino)ethylamino]-1,3-thiazol-4-yl]pyrimidin-4-yl]oxyphenyl]urea
PubChem CID58917190
Molecular FormulaC25H23ClF3N7O2S
Molecular Weight578.02 g/mol
Exact Mass577.13
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[2-[2-(dimethylamino)ethylamino]-1,3-thiazol-4-yl]pyrimidin-4-yl]oxyphenyl]urea
SMILESCN(C)CCNc1nc(-c2cc(Oc3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ncn2)cs1
InChIInChI=1S/C25H23ClF3N7O2S/c1-36(2)9-8-30-24-35-21(13-39-24)20-12-22(32-14-31-20)38-17-5-3-4-15(10-17)33-23(37)34-16-6-7-19(26)18(11-16)25(27,28)29/h3-7,10-14H,8-9H2,1-2H3,(H,30,35)(H2,33,34,37)
InChIKeyREXYXVBNGFWHKY-UHFFFAOYSA-N
XLogP6.68
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.02
LogP ≤ 56.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[2-[2-(dimethylamino)ethylamino]-1,3-thiazol-4-yl]pyrimidin-4-yl]oxyphenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[2-[2-(dimethylamino)ethylamino]-1,3-thiazol-4-yl]pyrimidin-4-yl]oxyphenyl]urea (CID 58917190) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[2-[2-(dimethylamino)ethylamino]-1,3-thiazol-4-yl]pyrimidin-4-yl]oxyphenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[2-[2-(dimethylamino)ethylamino]-1,3-thiazol-4-yl]pyrimidin-4-yl]oxyphenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[2-[2-(dimethylamino)ethylamino]-1,3-thiazol-4-yl]pyrimidin-4-yl]oxyphenyl]urea is CN(C)CCNc1nc(-c2cc(Oc3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ncn2)cs1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[2-[2-(dimethylamino)ethylamino]-1,3-thiazol-4-yl]pyrimidin-4-yl]oxyphenyl]urea?
The InChIKey is REXYXVBNGFWHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N7O2S/c1-36(2)9-8-30-24-35-21(13-39-24)20-12-22(32-14-31-20)38-17-5-3-4-15(10-17)33-23(37)34-16-6-7-19(26)18(11-16)25(27,28)29/h3-7,10-14H,8-9H2,1-2H3,(H,30,35)(H2,33,34,37).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[2-[2-(dimethylamino)ethylamino]-1,3-thiazol-4-yl]pyrimidin-4-yl]oxyphenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[2-[2-(dimethylamino)ethylamino]-1,3-thiazol-4-yl]pyrimidin-4-yl]oxyphenyl]urea has a molecular weight of 578.02 g/mol, XLogP of 6.68, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[2-[2-(dimethylamino)ethylamino]-1,3-thiazol-4-yl]pyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 58917190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).