2-[[4-(2-chloro-4-fluorophenyl)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethanol

C18H19ClFN5OS — CID 89126501

IUPAC2-[[4-(2-chloro-4-fluorophenyl)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethanol
SMILESCC(C)Nc1ncc(-c2cc(-c3ccc(F)cc3Cl)nc(NCCO)n2)s1
InChIInChI=1S/C18H19ClFN5OS/c1-10(2)23-18-22-9-16(27-18)15-8-14(24-17(25-15)21-5-6-26)12-4-3-11(20)7-13(12)19/h3-4,7-10,26H,5-6H2,1-2H3,(H,22,23)(H,21,24,25)
InChIKeyHFECITLXYXRJEH-UHFFFAOYSA-N
MW407.90 g/mol
LogP4.28
Rot. Bonds7

About 2-[[4-(2-chloro-4-fluorophenyl)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethanol

2-[[4-(2-chloro-4-fluorophenyl)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethanol (PubChem CID 89126501) has the molecular formula C18H19ClFN5OS and a molecular weight of 407.90 g/mol. Its IUPAC name is 2-[[4-(2-chloro-4-fluorophenyl)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[4-(2-chloro-4-fluorophenyl)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethanol
PubChem CID89126501
Molecular FormulaC18H19ClFN5OS
Molecular Weight407.90 g/mol
Exact Mass407.10
IUPAC Name2-[[4-(2-chloro-4-fluorophenyl)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethanol
SMILESCC(C)Nc1ncc(-c2cc(-c3ccc(F)cc3Cl)nc(NCCO)n2)s1
InChIInChI=1S/C18H19ClFN5OS/c1-10(2)23-18-22-9-16(27-18)15-8-14(24-17(25-15)21-5-6-26)12-4-3-11(20)7-13(12)19/h3-4,7-10,26H,5-6H2,1-2H3,(H,22,23)(H,21,24,25)
InChIKeyHFECITLXYXRJEH-UHFFFAOYSA-N
XLogP4.28
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-chloro-4-fluorophenyl)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethanol?
The IUPAC name of 2-[[4-(2-chloro-4-fluorophenyl)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethanol (CID 89126501) is 2-[[4-(2-chloro-4-fluorophenyl)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethanol.
What is the SMILES notation for 2-[[4-(2-chloro-4-fluorophenyl)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethanol?
The canonical SMILES for 2-[[4-(2-chloro-4-fluorophenyl)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethanol is CC(C)Nc1ncc(-c2cc(-c3ccc(F)cc3Cl)nc(NCCO)n2)s1.
What is the InChIKey of 2-[[4-(2-chloro-4-fluorophenyl)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethanol?
The InChIKey is HFECITLXYXRJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN5OS/c1-10(2)23-18-22-9-16(27-18)15-8-14(24-17(25-15)21-5-6-26)12-4-3-11(20)7-13(12)19/h3-4,7-10,26H,5-6H2,1-2H3,(H,22,23)(H,21,24,25).
What are the key properties of 2-[[4-(2-chloro-4-fluorophenyl)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethanol?
2-[[4-(2-chloro-4-fluorophenyl)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethanol has a molecular weight of 407.90 g/mol, XLogP of 4.28, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-chloro-4-fluorophenyl)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethanol is sourced from PubChem (CID 89126501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).