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

C24H19F3N4O2S — CID 59387049

IUPAC(6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one
SMILESCN1C(=O)C(c2ccc3occc3c2)[C@@](C)(c2cc(-c3ccc(C(F)(F)F)cn3)cs2)N=C1N
InChIInChI=1S/C24H19F3N4O2S/c1-23(19-10-15(12-34-19)17-5-4-16(11-29-17)24(25,26)27)20(21(32)31(2)22(28)30-23)14-3-6-18-13(9-14)7-8-33-18/h3-12,20H,1-2H3,(H2,28,30)/t20?,23-/m1/s1
InChIKeyXXQUKBNWTKUXRP-GWQXNCQPSA-N
MW484.50 g/mol
LogP5.36
Rot. Bonds3

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

(6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one (PubChem CID 59387049) has the molecular formula C24H19F3N4O2S and a molecular weight of 484.50 g/mol. Its IUPAC name is (6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one
PubChem CID59387049
Molecular FormulaC24H19F3N4O2S
Molecular Weight484.50 g/mol
Exact Mass484.12
IUPAC Name(6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one
SMILESCN1C(=O)C(c2ccc3occc3c2)[C@@](C)(c2cc(-c3ccc(C(F)(F)F)cn3)cs2)N=C1N
InChIInChI=1S/C24H19F3N4O2S/c1-23(19-10-15(12-34-19)17-5-4-16(11-29-17)24(25,26)27)20(21(32)31(2)22(28)30-23)14-3-6-18-13(9-14)7-8-33-18/h3-12,20H,1-2H3,(H2,28,30)/t20?,23-/m1/s1
InChIKeyXXQUKBNWTKUXRP-GWQXNCQPSA-N
XLogP5.36
TPSA84.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.50
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5S,6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[3-methyl-5-(trifluoromethyl)pyridin-2-yl]thiophen-2-yl]-5H-pyrimidin-4-one
CID 59386690
(5S,6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]thiophen-2-yl]-5H-pyrimidin-4-one
CID 59386964
(5R,6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]thiophen-2-yl]-5H-pyrimidin-4-one
CID 68215060
(5S,6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[5-(trifluoromethyl)pyridin-2-yl]thiophen-2-yl]-5H-pyrimidin-4-one
CID 68215063
(5S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 68215073
(6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 70141292
(6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]thiophen-2-yl]-5H-pyrimidin-4-one
CID 70141881
(4S)-3-(1-benzofuran-5-yl)-6-imino-1,4-dimethyl-4-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]piperidin-2-one
CID 91084218
(4S)-3-(1-benzofuran-5-yl)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-6-imino-1,4-dimethylpiperidin-2-one
CID 91494416
N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]pyridin-2-yl]thiophene-2-carboxamide
CID 137459484
N-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyridin-2-yl]thiophene-2-carboxamide
CID 137459486
4-[(5-propyl-1-benzofuran-2-yl)sulfinylmethyl]-N-[[3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]cycloheptane-1-carboxamide
CID 139506622

Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one (CID 59387049) is (6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one is CN1C(=O)C(c2ccc3occc3c2)[C@@](C)(c2cc(-c3ccc(C(F)(F)F)cn3)cs2)N=C1N.
What is the InChIKey of (6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one?
The InChIKey is XXQUKBNWTKUXRP-GWQXNCQPSA-N. The full InChI is InChI=1S/C24H19F3N4O2S/c1-23(19-10-15(12-34-19)17-5-4-16(11-29-17)24(25,26)27)20(21(32)31(2)22(28)30-23)14-3-6-18-13(9-14)7-8-33-18/h3-12,20H,1-2H3,(H2,28,30)/t20?,23-/m1/s1.
What are the key properties of (6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one?
(6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one has a molecular weight of 484.50 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one is sourced from PubChem (CID 59387049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).