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

C21H20FN3OS — CID 59388289

IUPAC(6S)-2-amino-6-[7-(4-fluoro-3-methylphenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCc1cc(-c2cc([C@]3(C)CC(=O)N(C)C(N)=N3)cc3ccsc23)ccc1F
InChIInChI=1S/C21H20FN3OS/c1-12-8-13(4-5-17(12)22)16-10-15(9-14-6-7-27-19(14)16)21(2)11-18(26)25(3)20(23)24-21/h4-10H,11H2,1-3H3,(H2,23,24)/t21-/m0/s1
InChIKeyYTAJCHZWZKVAMU-NRFANRHFSA-N
MW381.48 g/mol
LogP4.41
Rot. Bonds2

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

(6S)-2-amino-6-[7-(4-fluoro-3-methylphenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 59388289) has the molecular formula C21H20FN3OS and a molecular weight of 381.48 g/mol. Its IUPAC name is (6S)-2-amino-6-[7-(4-fluoro-3-methylphenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-6-[7-(4-fluoro-3-methylphenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID59388289
Molecular FormulaC21H20FN3OS
Molecular Weight381.48 g/mol
Exact Mass381.13
IUPAC Name(6S)-2-amino-6-[7-(4-fluoro-3-methylphenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCc1cc(-c2cc([C@]3(C)CC(=O)N(C)C(N)=N3)cc3ccsc23)ccc1F
InChIInChI=1S/C21H20FN3OS/c1-12-8-13(4-5-17(12)22)16-10-15(9-14-6-7-27-19(14)16)21(2)11-18(26)25(3)20(23)24-21/h4-10H,11H2,1-3H3,(H2,23,24)/t21-/m0/s1
InChIKeyYTAJCHZWZKVAMU-NRFANRHFSA-N
XLogP4.41
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.41
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-(4-fluoro-3-methylphenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-6-[7-(4-fluoro-3-methylphenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one (CID 59388289) is (6S)-2-amino-6-[7-(4-fluoro-3-methylphenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-6-[7-(4-fluoro-3-methylphenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-6-[7-(4-fluoro-3-methylphenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one is Cc1cc(-c2cc([C@]3(C)CC(=O)N(C)C(N)=N3)cc3ccsc23)ccc1F.
What is the InChIKey of (6S)-2-amino-6-[7-(4-fluoro-3-methylphenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is YTAJCHZWZKVAMU-NRFANRHFSA-N. The full InChI is InChI=1S/C21H20FN3OS/c1-12-8-13(4-5-17(12)22)16-10-15(9-14-6-7-27-19(14)16)21(2)11-18(26)25(3)20(23)24-21/h4-10H,11H2,1-3H3,(H2,23,24)/t21-/m0/s1.
What are the key properties of (6S)-2-amino-6-[7-(4-fluoro-3-methylphenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
(6S)-2-amino-6-[7-(4-fluoro-3-methylphenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 381.48 g/mol, XLogP of 4.41, 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-(4-fluoro-3-methylphenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 59388289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).