(6S)-2-amino-3,6-dimethyl-6-[2-[3-(trifluoromethoxy)phenyl]-2,3-dihydrothiophen-5-yl]-5H-pyrimidin-4-one

C17H18F3N3O2S — CID 89085257

IUPAC(6S)-2-amino-3,6-dimethyl-6-[2-[3-(trifluoromethoxy)phenyl]-2,3-dihydrothiophen-5-yl]-5H-pyrimidin-4-one
SMILESCN1C(=O)C[C@@](C)(C2=CCC(c3cccc(OC(F)(F)F)c3)S2)N=C1N
InChIInChI=1S/C17H18F3N3O2S/c1-16(9-14(24)23(2)15(21)22-16)13-7-6-12(26-13)10-4-3-5-11(8-10)25-17(18,19)20/h3-5,7-8,12H,6,9H2,1-2H3,(H2,21,22)/t12?,16-/m0/s1
InChIKeyUBONRBAZJFFQPE-INSVYWFGSA-N
MW385.41 g/mol
LogP3.58
Rot. Bonds3

About (6S)-2-amino-3,6-dimethyl-6-[2-[3-(trifluoromethoxy)phenyl]-2,3-dihydrothiophen-5-yl]-5H-pyrimidin-4-one

(6S)-2-amino-3,6-dimethyl-6-[2-[3-(trifluoromethoxy)phenyl]-2,3-dihydrothiophen-5-yl]-5H-pyrimidin-4-one (PubChem CID 89085257) has the molecular formula C17H18F3N3O2S and a molecular weight of 385.41 g/mol. Its IUPAC name is (6S)-2-amino-3,6-dimethyl-6-[2-[3-(trifluoromethoxy)phenyl]-2,3-dihydrothiophen-5-yl]-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-3,6-dimethyl-6-[2-[3-(trifluoromethoxy)phenyl]-2,3-dihydrothiophen-5-yl]-5H-pyrimidin-4-one
PubChem CID89085257
Molecular FormulaC17H18F3N3O2S
Molecular Weight385.41 g/mol
Exact Mass385.11
IUPAC Name(6S)-2-amino-3,6-dimethyl-6-[2-[3-(trifluoromethoxy)phenyl]-2,3-dihydrothiophen-5-yl]-5H-pyrimidin-4-one
SMILESCN1C(=O)C[C@@](C)(C2=CCC(c3cccc(OC(F)(F)F)c3)S2)N=C1N
InChIInChI=1S/C17H18F3N3O2S/c1-16(9-14(24)23(2)15(21)22-16)13-7-6-12(26-13)10-4-3-5-11(8-10)25-17(18,19)20/h3-5,7-8,12H,6,9H2,1-2H3,(H2,21,22)/t12?,16-/m0/s1
InChIKeyUBONRBAZJFFQPE-INSVYWFGSA-N
XLogP3.58
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-6-[3-(3-methoxyphenyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 11594966
2-amino-6-[3-(3-methoxy-5-methylsulfanyloxyphenyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 143493653
(6S)-2-amino-6-[4-(3-methoxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 59262406
2-amino-6-(3-bromophenyl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 23731035
N-[4-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)phenyl]cyclohexa-1,5-dien-1-yl]acetamide
CID 70325097
(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-one
CID 89005327
(6S)-2-amino-3,6-dimethyl-6-[4-(3-propan-2-yloxyphenyl)thiophen-2-yl]-5H-pyrimidin-4-one
CID 59388228
(6S)-2-amino-6-[4-(3-aminophenyl)-2-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 89248111
(5R,6S)-2-amino-5-benzyl-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]-2,3-dihydrothiophen-2-yl]-5H-pyrimidin-4-one
CID 67578314
(6S)-2-amino-6-(4-cyclopropylthiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 59386803
2-amino-3-methyl-5-phenyl-5-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]imidazol-4-one
CID 59386861
2-amino-6-[4-chloro-3-(3-methoxyphenyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 11501327

Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-3,6-dimethyl-6-[2-[3-(trifluoromethoxy)phenyl]-2,3-dihydrothiophen-5-yl]-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-3,6-dimethyl-6-[2-[3-(trifluoromethoxy)phenyl]-2,3-dihydrothiophen-5-yl]-5H-pyrimidin-4-one (CID 89085257) is (6S)-2-amino-3,6-dimethyl-6-[2-[3-(trifluoromethoxy)phenyl]-2,3-dihydrothiophen-5-yl]-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-3,6-dimethyl-6-[2-[3-(trifluoromethoxy)phenyl]-2,3-dihydrothiophen-5-yl]-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-3,6-dimethyl-6-[2-[3-(trifluoromethoxy)phenyl]-2,3-dihydrothiophen-5-yl]-5H-pyrimidin-4-one is CN1C(=O)C[C@@](C)(C2=CCC(c3cccc(OC(F)(F)F)c3)S2)N=C1N.
What is the InChIKey of (6S)-2-amino-3,6-dimethyl-6-[2-[3-(trifluoromethoxy)phenyl]-2,3-dihydrothiophen-5-yl]-5H-pyrimidin-4-one?
The InChIKey is UBONRBAZJFFQPE-INSVYWFGSA-N. The full InChI is InChI=1S/C17H18F3N3O2S/c1-16(9-14(24)23(2)15(21)22-16)13-7-6-12(26-13)10-4-3-5-11(8-10)25-17(18,19)20/h3-5,7-8,12H,6,9H2,1-2H3,(H2,21,22)/t12?,16-/m0/s1.
What are the key properties of (6S)-2-amino-3,6-dimethyl-6-[2-[3-(trifluoromethoxy)phenyl]-2,3-dihydrothiophen-5-yl]-5H-pyrimidin-4-one?
(6S)-2-amino-3,6-dimethyl-6-[2-[3-(trifluoromethoxy)phenyl]-2,3-dihydrothiophen-5-yl]-5H-pyrimidin-4-one has a molecular weight of 385.41 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-3,6-dimethyl-6-[2-[3-(trifluoromethoxy)phenyl]-2,3-dihydrothiophen-5-yl]-5H-pyrimidin-4-one is sourced from PubChem (CID 89085257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).