4-[1-amino-2-(4-fluorophenyl)ethyl]-N-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazol-2-amine

C17H18FN5O2S — CID 46943562

IUPAC4-[1-amino-2-(4-fluorophenyl)ethyl]-N-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazol-2-amine
SMILESCOc1cc(OC)nc(Nc2nc(C(N)Cc3ccc(F)cc3)cs2)n1
InChIInChI=1S/C17H18FN5O2S/c1-24-14-8-15(25-2)22-16(21-14)23-17-20-13(9-26-17)12(19)7-10-3-5-11(18)6-4-10/h3-6,8-9,12H,7,19H2,1-2H3,(H,20,21,22,23)
InChIKeyBWDNXNJYGPUKSS-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.08
Rot. Bonds7

About 4-[1-amino-2-(4-fluorophenyl)ethyl]-N-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazol-2-amine

4-[1-amino-2-(4-fluorophenyl)ethyl]-N-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazol-2-amine (PubChem CID 46943562) has the molecular formula C17H18FN5O2S and a molecular weight of 375.43 g/mol. Its IUPAC name is 4-[1-amino-2-(4-fluorophenyl)ethyl]-N-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[1-amino-2-(4-fluorophenyl)ethyl]-N-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazol-2-amine
PubChem CID46943562
Molecular FormulaC17H18FN5O2S
Molecular Weight375.43 g/mol
Exact Mass375.12
IUPAC Name4-[1-amino-2-(4-fluorophenyl)ethyl]-N-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazol-2-amine
SMILESCOc1cc(OC)nc(Nc2nc(C(N)Cc3ccc(F)cc3)cs2)n1
InChIInChI=1S/C17H18FN5O2S/c1-24-14-8-15(25-2)22-16(21-14)23-17-20-13(9-26-17)12(19)7-10-3-5-11(18)6-4-10/h3-6,8-9,12H,7,19H2,1-2H3,(H,20,21,22,23)
InChIKeyBWDNXNJYGPUKSS-UHFFFAOYSA-N
XLogP3.08
TPSA95.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[1-amino-2-(4-fluorophenyl)ethyl]-N-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazol-2-amine?
The IUPAC name of 4-[1-amino-2-(4-fluorophenyl)ethyl]-N-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazol-2-amine (CID 46943562) is 4-[1-amino-2-(4-fluorophenyl)ethyl]-N-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[1-amino-2-(4-fluorophenyl)ethyl]-N-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-[1-amino-2-(4-fluorophenyl)ethyl]-N-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazol-2-amine is COc1cc(OC)nc(Nc2nc(C(N)Cc3ccc(F)cc3)cs2)n1.
What is the InChIKey of 4-[1-amino-2-(4-fluorophenyl)ethyl]-N-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazol-2-amine?
The InChIKey is BWDNXNJYGPUKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5O2S/c1-24-14-8-15(25-2)22-16(21-14)23-17-20-13(9-26-17)12(19)7-10-3-5-11(18)6-4-10/h3-6,8-9,12H,7,19H2,1-2H3,(H,20,21,22,23).
What are the key properties of 4-[1-amino-2-(4-fluorophenyl)ethyl]-N-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazol-2-amine?
4-[1-amino-2-(4-fluorophenyl)ethyl]-N-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazol-2-amine has a molecular weight of 375.43 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-amino-2-(4-fluorophenyl)ethyl]-N-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazol-2-amine is sourced from PubChem (CID 46943562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).