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

C17H16F3N3O2S — CID 59262262

IUPAC(6S)-2-amino-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one
SMILESCN1C(=O)C[C@@](C)(c2cc(-c3cccc(OC(F)(F)F)c3)cs2)N=C1N
InChIInChI=1S/C17H16F3N3O2S/c1-16(8-14(24)23(2)15(21)22-16)13-7-11(9-26-13)10-4-3-5-12(6-10)25-17(18,19)20/h3-7,9H,8H2,1-2H3,(H2,21,22)/t16-/m0/s1
InChIKeyHCNOZPQNUWEMHJ-INIZCTEOSA-N
MW383.40 g/mol
LogP3.71
Rot. Bonds3

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

(6S)-2-amino-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one (PubChem CID 59262262) has the molecular formula C17H16F3N3O2S and a molecular weight of 383.40 g/mol. Its IUPAC name is (6S)-2-amino-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one
PubChem CID59262262
Molecular FormulaC17H16F3N3O2S
Molecular Weight383.40 g/mol
Exact Mass383.09
IUPAC Name(6S)-2-amino-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one
SMILESCN1C(=O)C[C@@](C)(c2cc(-c3cccc(OC(F)(F)F)c3)cs2)N=C1N
InChIInChI=1S/C17H16F3N3O2S/c1-16(8-14(24)23(2)15(21)22-16)13-7-11(9-26-13)10-4-3-5-12(6-10)25-17(18,19)20/h3-7,9H,8H2,1-2H3,(H2,21,22)/t16-/m0/s1
InChIKeyHCNOZPQNUWEMHJ-INIZCTEOSA-N
XLogP3.71
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one (CID 59262262) is (6S)-2-amino-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one is CN1C(=O)C[C@@](C)(c2cc(-c3cccc(OC(F)(F)F)c3)cs2)N=C1N.
What is the InChIKey of (6S)-2-amino-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one?
The InChIKey is HCNOZPQNUWEMHJ-INIZCTEOSA-N. The full InChI is InChI=1S/C17H16F3N3O2S/c1-16(8-14(24)23(2)15(21)22-16)13-7-11(9-26-13)10-4-3-5-12(6-10)25-17(18,19)20/h3-7,9H,8H2,1-2H3,(H2,21,22)/t16-/m0/s1.
What are the key properties of (6S)-2-amino-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one?
(6S)-2-amino-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one has a molecular weight of 383.40 g/mol, XLogP of 3.71, 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-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one is sourced from PubChem (CID 59262262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).