(6S)-2-amino-6-[7-(3,5-difluorophenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one

C20H17F2N3OS — CID 59387377

IUPAC(6S)-2-amino-6-[7-(3,5-difluorophenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)C[C@@](C)(c2cc(-c3cc(F)cc(F)c3)c3sccc3c2)N=C1N
InChIInChI=1S/C20H17F2N3OS/c1-20(10-17(26)25(2)19(23)24-20)13-5-11-3-4-27-18(11)16(8-13)12-6-14(21)9-15(22)7-12/h3-9H,10H2,1-2H3,(H2,23,24)/t20-/m0/s1
InChIKeyKTDQJWSNKDZNHW-FQEVSTJZSA-N
MW385.44 g/mol
LogP4.24
Rot. Bonds2

About (6S)-2-amino-6-[7-(3,5-difluorophenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one

(6S)-2-amino-6-[7-(3,5-difluorophenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 59387377) has the molecular formula C20H17F2N3OS and a molecular weight of 385.44 g/mol. Its IUPAC name is (6S)-2-amino-6-[7-(3,5-difluorophenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-6-[7-(3,5-difluorophenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID59387377
Molecular FormulaC20H17F2N3OS
Molecular Weight385.44 g/mol
Exact Mass385.11
IUPAC Name(6S)-2-amino-6-[7-(3,5-difluorophenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)C[C@@](C)(c2cc(-c3cc(F)cc(F)c3)c3sccc3c2)N=C1N
InChIInChI=1S/C20H17F2N3OS/c1-20(10-17(26)25(2)19(23)24-20)13-5-11-3-4-27-18(11)16(8-13)12-6-14(21)9-15(22)7-12/h3-9H,10H2,1-2H3,(H2,23,24)/t20-/m0/s1
InChIKeyKTDQJWSNKDZNHW-FQEVSTJZSA-N
XLogP4.24
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-[7-(3,5-difluorophenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-6-[7-(3,5-difluorophenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one (CID 59387377) is (6S)-2-amino-6-[7-(3,5-difluorophenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-6-[7-(3,5-difluorophenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-6-[7-(3,5-difluorophenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one is CN1C(=O)C[C@@](C)(c2cc(-c3cc(F)cc(F)c3)c3sccc3c2)N=C1N.
What is the InChIKey of (6S)-2-amino-6-[7-(3,5-difluorophenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is KTDQJWSNKDZNHW-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H17F2N3OS/c1-20(10-17(26)25(2)19(23)24-20)13-5-11-3-4-27-18(11)16(8-13)12-6-14(21)9-15(22)7-12/h3-9H,10H2,1-2H3,(H2,23,24)/t20-/m0/s1.
What are the key properties of (6S)-2-amino-6-[7-(3,5-difluorophenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
(6S)-2-amino-6-[7-(3,5-difluorophenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 385.44 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-6-[7-(3,5-difluorophenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 59387377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).