(6S)-2-amino-6-[8-(2-cyclopropylethynyl)dibenzothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one

C23H21N3OS — CID 122647732

IUPAC(6S)-2-amino-6-[8-(2-cyclopropylethynyl)dibenzothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)C[C@@](C)(c2ccc3sc4ccc(C#CC5CC5)cc4c3c2)N=C1N
InChIInChI=1S/C23H21N3OS/c1-23(13-21(27)26(2)22(24)25-23)16-8-10-20-18(12-16)17-11-15(6-5-14-3-4-14)7-9-19(17)28-20/h7-12,14H,3-4,13H2,1-2H3,(H2,24,25)/t23-/m0/s1
InChIKeyWDHSOSZKLJDOFT-QHCPKHFHSA-N
MW387.51 g/mol
LogP4.21
Rot. Bonds1

About (6S)-2-amino-6-[8-(2-cyclopropylethynyl)dibenzothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one

(6S)-2-amino-6-[8-(2-cyclopropylethynyl)dibenzothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 122647732) has the molecular formula C23H21N3OS and a molecular weight of 387.51 g/mol. Its IUPAC name is (6S)-2-amino-6-[8-(2-cyclopropylethynyl)dibenzothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-6-[8-(2-cyclopropylethynyl)dibenzothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID122647732
Molecular FormulaC23H21N3OS
Molecular Weight387.51 g/mol
Exact Mass387.14
IUPAC Name(6S)-2-amino-6-[8-(2-cyclopropylethynyl)dibenzothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)C[C@@](C)(c2ccc3sc4ccc(C#CC5CC5)cc4c3c2)N=C1N
InChIInChI=1S/C23H21N3OS/c1-23(13-21(27)26(2)22(24)25-23)16-8-10-20-18(12-16)17-11-15(6-5-14-3-4-14)7-9-19(17)28-20/h7-12,14H,3-4,13H2,1-2H3,(H2,24,25)/t23-/m0/s1
InChIKeyWDHSOSZKLJDOFT-QHCPKHFHSA-N
XLogP4.21
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (6S)-2-amino-6-[8-(2-cyclopropylethynyl)dibenzothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one with MolForge

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Related Compounds

(6S)-2-amino-6-(3-fluoro-8-prop-1-ynyldibenzothiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 122641630
(6S)-2-amino-3,6-dimethyl-6-(3-methyl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one
CID 59387047
2-amino-3,6-dimethyl-6-(9-oxo-6-prop-1-ynylfluoren-3-yl)-5H-pyrimidin-4-one
CID 135222007
(6S)-2-amino-3,6-dimethyl-6-[3-(5-methylthiophen-2-yl)-1-benzothiophen-5-yl]-5H-pyrimidin-4-one
CID 70134091
(6S)-2-amino-3,6-dimethyl-6-(5-oxo-8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one
CID 140886467
(6S)-2-amino-3,6-dimethyl-6-(3-pyridin-3-yl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one
CID 59387006
(6S)-3,6-dimethyl-2-methylidene-6-(8-prop-1-ynyldibenzothiophen-2-yl)-1,3-diazinan-4-one
CID 135226612
2-amino-6-(3-bromophenyl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 23731035
(6S)-2-amino-6-(3-bromo-2,3-dihydro-1H-indazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 91210918
(6S)-2-amino-6-[3-bromo-1-(cyclopropylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 59387084
(6S)-2-amino-6-(5-bromothiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 59387896
(3R,6S)-3,6-dimethyl-6-(oxetan-3-yl)-1,1-dioxo-3-(8-prop-1-ynyldibenzothiophen-2-yl)-2H-1,4-thiazin-5-amine
CID 122647778

Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-[8-(2-cyclopropylethynyl)dibenzothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-6-[8-(2-cyclopropylethynyl)dibenzothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one (CID 122647732) is (6S)-2-amino-6-[8-(2-cyclopropylethynyl)dibenzothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-6-[8-(2-cyclopropylethynyl)dibenzothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-6-[8-(2-cyclopropylethynyl)dibenzothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one is CN1C(=O)C[C@@](C)(c2ccc3sc4ccc(C#CC5CC5)cc4c3c2)N=C1N.
What is the InChIKey of (6S)-2-amino-6-[8-(2-cyclopropylethynyl)dibenzothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is WDHSOSZKLJDOFT-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H21N3OS/c1-23(13-21(27)26(2)22(24)25-23)16-8-10-20-18(12-16)17-11-15(6-5-14-3-4-14)7-9-19(17)28-20/h7-12,14H,3-4,13H2,1-2H3,(H2,24,25)/t23-/m0/s1.
What are the key properties of (6S)-2-amino-6-[8-(2-cyclopropylethynyl)dibenzothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
(6S)-2-amino-6-[8-(2-cyclopropylethynyl)dibenzothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 387.51 g/mol, XLogP of 4.21, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-6-[8-(2-cyclopropylethynyl)dibenzothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 122647732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).