(5S,6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one

C25H21F3N4O2S — CID 59386964

IUPAC(5S,6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one
SMILESCc1cc(C(F)(F)F)cc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@H]3c3ccc4occc4c3)c2)n1
InChIInChI=1S/C25H21F3N4O2S/c1-13-8-17(25(26,27)28)11-18(30-13)16-10-20(35-12-16)24(2)21(22(33)32(3)23(29)31-24)15-4-5-19-14(9-15)6-7-34-19/h4-12,21H,1-3H3,(H2,29,31)/t21-,24-/m1/s1
InChIKeyZRTGEELCPNYDFU-ZJSXRUAMSA-N
MW498.53 g/mol
LogP5.67
Rot. Bonds3

About (5S,6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one

(5S,6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one (PubChem CID 59386964) has the molecular formula C25H21F3N4O2S and a molecular weight of 498.53 g/mol. Its IUPAC name is (5S,6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(5S,6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one
PubChem CID59386964
Molecular FormulaC25H21F3N4O2S
Molecular Weight498.53 g/mol
Exact Mass498.13
IUPAC Name(5S,6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one
SMILESCc1cc(C(F)(F)F)cc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@H]3c3ccc4occc4c3)c2)n1
InChIInChI=1S/C25H21F3N4O2S/c1-13-8-17(25(26,27)28)11-18(30-13)16-10-20(35-12-16)24(2)21(22(33)32(3)23(29)31-24)15-4-5-19-14(9-15)6-7-34-19/h4-12,21H,1-3H3,(H2,29,31)/t21-,24-/m1/s1
InChIKeyZRTGEELCPNYDFU-ZJSXRUAMSA-N
XLogP5.67
TPSA84.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.53
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5S,6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one?
The IUPAC name of (5S,6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one (CID 59386964) is (5S,6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one.
What is the SMILES notation for (5S,6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one?
The canonical SMILES for (5S,6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one is Cc1cc(C(F)(F)F)cc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@H]3c3ccc4occc4c3)c2)n1.
What is the InChIKey of (5S,6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one?
The InChIKey is ZRTGEELCPNYDFU-ZJSXRUAMSA-N. The full InChI is InChI=1S/C25H21F3N4O2S/c1-13-8-17(25(26,27)28)11-18(30-13)16-10-20(35-12-16)24(2)21(22(33)32(3)23(29)31-24)15-4-5-19-14(9-15)6-7-34-19/h4-12,21H,1-3H3,(H2,29,31)/t21-,24-/m1/s1.
What are the key properties of (5S,6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one?
(5S,6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one has a molecular weight of 498.53 g/mol, XLogP of 5.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one is sourced from PubChem (CID 59386964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).