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

C19H18N4OS — CID 59386706

IUPAC(6S)-2-amino-3,6-dimethyl-6-(7-pyridin-4-yl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one
SMILESCN1C(=O)C[C@@](C)(c2cc(-c3ccncc3)c3sccc3c2)N=C1N
InChIInChI=1S/C19H18N4OS/c1-19(11-16(24)23(2)18(20)22-19)14-9-13-5-8-25-17(13)15(10-14)12-3-6-21-7-4-12/h3-10H,11H2,1-2H3,(H2,20,22)/t19-/m0/s1
InChIKeyGLFLYMJWFULLRN-IBGZPJMESA-N
MW350.45 g/mol
LogP3.36
Rot. Bonds2

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

(6S)-2-amino-3,6-dimethyl-6-(7-pyridin-4-yl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one (PubChem CID 59386706) has the molecular formula C19H18N4OS and a molecular weight of 350.45 g/mol. Its IUPAC name is (6S)-2-amino-3,6-dimethyl-6-(7-pyridin-4-yl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-3,6-dimethyl-6-(7-pyridin-4-yl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one
PubChem CID59386706
Molecular FormulaC19H18N4OS
Molecular Weight350.45 g/mol
Exact Mass350.12
IUPAC Name(6S)-2-amino-3,6-dimethyl-6-(7-pyridin-4-yl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one
SMILESCN1C(=O)C[C@@](C)(c2cc(-c3ccncc3)c3sccc3c2)N=C1N
InChIInChI=1S/C19H18N4OS/c1-19(11-16(24)23(2)18(20)22-19)14-9-13-5-8-25-17(13)15(10-14)12-3-6-21-7-4-12/h3-10H,11H2,1-2H3,(H2,20,22)/t19-/m0/s1
InChIKeyGLFLYMJWFULLRN-IBGZPJMESA-N
XLogP3.36
TPSA71.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-3,6-dimethyl-6-(7-pyridin-4-yl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-3,6-dimethyl-6-(7-pyridin-4-yl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one (CID 59386706) is (6S)-2-amino-3,6-dimethyl-6-(7-pyridin-4-yl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-3,6-dimethyl-6-(7-pyridin-4-yl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-3,6-dimethyl-6-(7-pyridin-4-yl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one is CN1C(=O)C[C@@](C)(c2cc(-c3ccncc3)c3sccc3c2)N=C1N.
What is the InChIKey of (6S)-2-amino-3,6-dimethyl-6-(7-pyridin-4-yl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one?
The InChIKey is GLFLYMJWFULLRN-IBGZPJMESA-N. The full InChI is InChI=1S/C19H18N4OS/c1-19(11-16(24)23(2)18(20)22-19)14-9-13-5-8-25-17(13)15(10-14)12-3-6-21-7-4-12/h3-10H,11H2,1-2H3,(H2,20,22)/t19-/m0/s1.
What are the key properties of (6S)-2-amino-3,6-dimethyl-6-(7-pyridin-4-yl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one?
(6S)-2-amino-3,6-dimethyl-6-(7-pyridin-4-yl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one has a molecular weight of 350.45 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-3,6-dimethyl-6-(7-pyridin-4-yl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one is sourced from PubChem (CID 59386706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).