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

C20H20F3N3O2S — CID 59262330

IUPAC(5R,6S)-2-amino-3,6-dimethyl-5-prop-2-enyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one
SMILESC=CC[C@H]1C(=O)N(C)C(N)=N[C@]1(C)c1cc(-c2cccc(OC(F)(F)F)c2)cs1
InChIInChI=1S/C20H20F3N3O2S/c1-4-6-15-17(27)26(3)18(24)25-19(15,2)16-10-13(11-29-16)12-7-5-8-14(9-12)28-20(21,22)23/h4-5,7-11,15H,1,6H2,2-3H3,(H2,24,25)/t15-,19-/m0/s1
InChIKeyDXOKKCAQOCRWGJ-KXBFYZLASA-N
MW423.46 g/mol
LogP4.51
Rot. Bonds5

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

(5R,6S)-2-amino-3,6-dimethyl-5-prop-2-enyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one (PubChem CID 59262330) has the molecular formula C20H20F3N3O2S and a molecular weight of 423.46 g/mol. Its IUPAC name is (5R,6S)-2-amino-3,6-dimethyl-5-prop-2-enyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(5R,6S)-2-amino-3,6-dimethyl-5-prop-2-enyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one
PubChem CID59262330
Molecular FormulaC20H20F3N3O2S
Molecular Weight423.46 g/mol
Exact Mass423.12
IUPAC Name(5R,6S)-2-amino-3,6-dimethyl-5-prop-2-enyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one
SMILESC=CC[C@H]1C(=O)N(C)C(N)=N[C@]1(C)c1cc(-c2cccc(OC(F)(F)F)c2)cs1
InChIInChI=1S/C20H20F3N3O2S/c1-4-6-15-17(27)26(3)18(24)25-19(15,2)16-10-13(11-29-16)12-7-5-8-14(9-12)28-20(21,22)23/h4-5,7-11,15H,1,6H2,2-3H3,(H2,24,25)/t15-,19-/m0/s1
InChIKeyDXOKKCAQOCRWGJ-KXBFYZLASA-N
XLogP4.51
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(6S)-2-amino-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one
CID 59262262
(5R,6S)-2-amino-5-benzyl-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one
CID 59262309
(6S)-2-amino-3,6-dimethyl-6-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one
CID 59262311
2-Amino-3-methyl-5-phenyl-5-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]imidazol-4-one
CID 59386861
5-[(4S)-2-amino-5-[4-(difluoromethoxy)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile
CID 59386952
3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-[4-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 59386966
(5R,6S)-2-amino-6-(3-bromothiophen-2-yl)-3,6-dimethyl-5-[4-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-one
CID 59386997
3-[5-[(4S,5S)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile
CID 59387000
3-[5-[(4S,5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 59387074
5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-[4-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-yl]thiophene-2-carbonitrile
CID 59387236
2-Amino-3-methyl-5-phenyl-5-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]imidazol-4-one
CID 59387239
(6S)-2-amino-3,6-dimethyl-6-[4-methyl-5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one
CID 59387754

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-2-amino-3,6-dimethyl-5-prop-2-enyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one?
The IUPAC name of (5R,6S)-2-amino-3,6-dimethyl-5-prop-2-enyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one (CID 59262330) is (5R,6S)-2-amino-3,6-dimethyl-5-prop-2-enyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one.
What is the SMILES notation for (5R,6S)-2-amino-3,6-dimethyl-5-prop-2-enyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one?
The canonical SMILES for (5R,6S)-2-amino-3,6-dimethyl-5-prop-2-enyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one is C=CC[C@H]1C(=O)N(C)C(N)=N[C@]1(C)c1cc(-c2cccc(OC(F)(F)F)c2)cs1.
What is the InChIKey of (5R,6S)-2-amino-3,6-dimethyl-5-prop-2-enyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one?
The InChIKey is DXOKKCAQOCRWGJ-KXBFYZLASA-N. The full InChI is InChI=1S/C20H20F3N3O2S/c1-4-6-15-17(27)26(3)18(24)25-19(15,2)16-10-13(11-29-16)12-7-5-8-14(9-12)28-20(21,22)23/h4-5,7-11,15H,1,6H2,2-3H3,(H2,24,25)/t15-,19-/m0/s1.
What are the key properties of (5R,6S)-2-amino-3,6-dimethyl-5-prop-2-enyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one?
(5R,6S)-2-amino-3,6-dimethyl-5-prop-2-enyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one has a molecular weight of 423.46 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-2-amino-3,6-dimethyl-5-prop-2-enyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one is sourced from PubChem (CID 59262330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).