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

C24H18ClF3N4O2S — CID 70141292

IUPAC(6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)C(c2ccc3occc3c2)[C@@](C)(c2cc(-c3ncc(C(F)(F)F)cc3Cl)cs2)N=C1N
InChIInChI=1S/C24H18ClF3N4O2S/c1-23(18-8-14(11-35-18)20-16(25)9-15(10-30-20)24(26,27)28)19(21(33)32(2)22(29)31-23)13-3-4-17-12(7-13)5-6-34-17/h3-11,19H,1-2H3,(H2,29,31)/t19?,23-/m1/s1
InChIKeyGXJZVHNHLCKNFZ-LEQGEALCSA-N
MW518.95 g/mol
LogP6.01
Rot. Bonds3

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

(6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 70141292) has the molecular formula C24H18ClF3N4O2S and a molecular weight of 518.95 g/mol. Its IUPAC name is (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID70141292
Molecular FormulaC24H18ClF3N4O2S
Molecular Weight518.95 g/mol
Exact Mass518.08
IUPAC Name(6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)C(c2ccc3occc3c2)[C@@](C)(c2cc(-c3ncc(C(F)(F)F)cc3Cl)cs2)N=C1N
InChIInChI=1S/C24H18ClF3N4O2S/c1-23(18-8-14(11-35-18)20-16(25)9-15(10-30-20)24(26,27)28)19(21(33)32(2)22(29)31-23)13-3-4-17-12(7-13)5-6-34-17/h3-11,19H,1-2H3,(H2,29,31)/t19?,23-/m1/s1
InChIKeyGXJZVHNHLCKNFZ-LEQGEALCSA-N
XLogP6.01
TPSA84.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.95
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one (CID 70141292) is (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one is CN1C(=O)C(c2ccc3occc3c2)[C@@](C)(c2cc(-c3ncc(C(F)(F)F)cc3Cl)cs2)N=C1N.
What is the InChIKey of (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is GXJZVHNHLCKNFZ-LEQGEALCSA-N. The full InChI is InChI=1S/C24H18ClF3N4O2S/c1-23(18-8-14(11-35-18)20-16(25)9-15(10-30-20)24(26,27)28)19(21(33)32(2)22(29)31-23)13-3-4-17-12(7-13)5-6-34-17/h3-11,19H,1-2H3,(H2,29,31)/t19?,23-/m1/s1.
What are the key properties of (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
(6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 518.95 g/mol, XLogP of 6.01, 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)-6-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 70141292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).