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

C20H18FN3OS — CID 59388043

IUPAC(6S)-2-amino-6-[7-(4-fluorophenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)C[C@@](C)(c2cc(-c3ccc(F)cc3)c3sccc3c2)N=C1N
InChIInChI=1S/C20H18FN3OS/c1-20(11-17(25)24(2)19(22)23-20)14-9-13-7-8-26-18(13)16(10-14)12-3-5-15(21)6-4-12/h3-10H,11H2,1-2H3,(H2,22,23)/t20-/m0/s1
InChIKeyPUBONLQCWHOMQY-FQEVSTJZSA-N
MW367.45 g/mol
LogP4.10
Rot. Bonds2

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

(6S)-2-amino-6-[7-(4-fluorophenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 59388043) has the molecular formula C20H18FN3OS and a molecular weight of 367.45 g/mol. Its IUPAC name is (6S)-2-amino-6-[7-(4-fluorophenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-6-[7-(4-fluorophenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID59388043
Molecular FormulaC20H18FN3OS
Molecular Weight367.45 g/mol
Exact Mass367.12
IUPAC Name(6S)-2-amino-6-[7-(4-fluorophenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)C[C@@](C)(c2cc(-c3ccc(F)cc3)c3sccc3c2)N=C1N
InChIInChI=1S/C20H18FN3OS/c1-20(11-17(25)24(2)19(22)23-20)14-9-13-7-8-26-18(13)16(10-14)12-3-5-15(21)6-4-12/h3-10H,11H2,1-2H3,(H2,22,23)/t20-/m0/s1
InChIKeyPUBONLQCWHOMQY-FQEVSTJZSA-N
XLogP4.10
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.10
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-fluorophenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-6-[7-(4-fluorophenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one (CID 59388043) is (6S)-2-amino-6-[7-(4-fluorophenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-6-[7-(4-fluorophenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-6-[7-(4-fluorophenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one is CN1C(=O)C[C@@](C)(c2cc(-c3ccc(F)cc3)c3sccc3c2)N=C1N.
What is the InChIKey of (6S)-2-amino-6-[7-(4-fluorophenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is PUBONLQCWHOMQY-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H18FN3OS/c1-20(11-17(25)24(2)19(22)23-20)14-9-13-7-8-26-18(13)16(10-14)12-3-5-15(21)6-4-12/h3-10H,11H2,1-2H3,(H2,22,23)/t20-/m0/s1.
What are the key properties of (6S)-2-amino-6-[7-(4-fluorophenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
(6S)-2-amino-6-[7-(4-fluorophenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 367.45 g/mol, XLogP of 4.10, 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-fluorophenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 59388043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).