2-methyl-4-[5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]-1H-pyrimidin-6-one

C17H14F3N3OS — CID 137107209

IUPAC2-methyl-4-[5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]-1H-pyrimidin-6-one
SMILESCc1nc(-c2ncc(CCc3ccc(C(F)(F)F)cc3)s2)cc(=O)[nH]1
InChIInChI=1S/C17H14F3N3OS/c1-10-22-14(8-15(24)23-10)16-21-9-13(25-16)7-4-11-2-5-12(6-3-11)17(18,19)20/h2-3,5-6,8-9H,4,7H2,1H3,(H,22,23,24)
InChIKeyRMDSNGBYDOZMRP-UHFFFAOYSA-N
MW365.38 g/mol
LogP4.01
Rot. Bonds4

About 2-methyl-4-[5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]-1H-pyrimidin-6-one

2-methyl-4-[5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]-1H-pyrimidin-6-one (PubChem CID 137107209) has the molecular formula C17H14F3N3OS and a molecular weight of 365.38 g/mol. Its IUPAC name is 2-methyl-4-[5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methyl-4-[5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]-1H-pyrimidin-6-one
PubChem CID137107209
Molecular FormulaC17H14F3N3OS
Molecular Weight365.38 g/mol
Exact Mass365.08
IUPAC Name2-methyl-4-[5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]-1H-pyrimidin-6-one
SMILESCc1nc(-c2ncc(CCc3ccc(C(F)(F)F)cc3)s2)cc(=O)[nH]1
InChIInChI=1S/C17H14F3N3OS/c1-10-22-14(8-15(24)23-10)16-21-9-13(25-16)7-4-11-2-5-12(6-3-11)17(18,19)20/h2-3,5-6,8-9H,4,7H2,1H3,(H,22,23,24)
InChIKeyRMDSNGBYDOZMRP-UHFFFAOYSA-N
XLogP4.01
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]-1H-pyrimidin-6-one?
The IUPAC name of 2-methyl-4-[5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]-1H-pyrimidin-6-one (CID 137107209) is 2-methyl-4-[5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methyl-4-[5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-methyl-4-[5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]-1H-pyrimidin-6-one is Cc1nc(-c2ncc(CCc3ccc(C(F)(F)F)cc3)s2)cc(=O)[nH]1.
What is the InChIKey of 2-methyl-4-[5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]-1H-pyrimidin-6-one?
The InChIKey is RMDSNGBYDOZMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3OS/c1-10-22-14(8-15(24)23-10)16-21-9-13(25-16)7-4-11-2-5-12(6-3-11)17(18,19)20/h2-3,5-6,8-9H,4,7H2,1H3,(H,22,23,24).
What are the key properties of 2-methyl-4-[5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]-1H-pyrimidin-6-one?
2-methyl-4-[5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]-1H-pyrimidin-6-one has a molecular weight of 365.38 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 137107209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).