(6S)-2-amino-3,6-dimethyl-6-(5-oxo-8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one

C21H19N3O2S — CID 140886467

IUPAC(6S)-2-amino-3,6-dimethyl-6-(5-oxo-8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one
SMILESCC#Cc1ccc2c(c1)-c1cc([C@]3(C)CC(=O)N(C)C(N)=N3)ccc1S2=O
InChIInChI=1S/C21H19N3O2S/c1-4-5-13-6-8-17-15(10-13)16-11-14(7-9-18(16)27(17)26)21(2)12-19(25)24(3)20(22)23-21/h6-11H,12H2,1-3H3,(H2,22,23)/t21-,27?/m0/s1
InChIKeyJHTRHPZKVVJSMO-LWAJAQLZSA-N
MW377.47 g/mol
LogP2.60
Rot. Bonds1

About (6S)-2-amino-3,6-dimethyl-6-(5-oxo-8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one

(6S)-2-amino-3,6-dimethyl-6-(5-oxo-8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one (PubChem CID 140886467) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is (6S)-2-amino-3,6-dimethyl-6-(5-oxo-8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-3,6-dimethyl-6-(5-oxo-8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one
PubChem CID140886467
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC Name(6S)-2-amino-3,6-dimethyl-6-(5-oxo-8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one
SMILESCC#Cc1ccc2c(c1)-c1cc([C@]3(C)CC(=O)N(C)C(N)=N3)ccc1S2=O
InChIInChI=1S/C21H19N3O2S/c1-4-5-13-6-8-17-15(10-13)16-11-14(7-9-18(16)27(17)26)21(2)12-19(25)24(3)20(22)23-21/h6-11H,12H2,1-3H3,(H2,22,23)/t21-,27?/m0/s1
InChIKeyJHTRHPZKVVJSMO-LWAJAQLZSA-N
XLogP2.60
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

US10870635, Example 94
CID 122641603
US10870635, Example 72
CID 122641630
US10870635, Example 105
CID 122641684
US10870635, Example 79
CID 122641609
US10870635, Example 87
CID 122641622
US10870635, Example 1
CID 122641635
US10870635, Example 86
CID 122641670
US10870635, Example 90
CID 122647725
US10870635, Example 106
CID 122641643
US10870635, Example 89
CID 122641675
US10870635, Example 99
CID 135221990
(6S)-2-amino-6-[5-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one
CID 58082918

Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-3,6-dimethyl-6-(5-oxo-8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-3,6-dimethyl-6-(5-oxo-8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one (CID 140886467) is (6S)-2-amino-3,6-dimethyl-6-(5-oxo-8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-3,6-dimethyl-6-(5-oxo-8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-3,6-dimethyl-6-(5-oxo-8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one is CC#Cc1ccc2c(c1)-c1cc([C@]3(C)CC(=O)N(C)C(N)=N3)ccc1S2=O.
What is the InChIKey of (6S)-2-amino-3,6-dimethyl-6-(5-oxo-8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one?
The InChIKey is JHTRHPZKVVJSMO-LWAJAQLZSA-N. The full InChI is InChI=1S/C21H19N3O2S/c1-4-5-13-6-8-17-15(10-13)16-11-14(7-9-18(16)27(17)26)21(2)12-19(25)24(3)20(22)23-21/h6-11H,12H2,1-3H3,(H2,22,23)/t21-,27?/m0/s1.
What are the key properties of (6S)-2-amino-3,6-dimethyl-6-(5-oxo-8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one?
(6S)-2-amino-3,6-dimethyl-6-(5-oxo-8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one has a molecular weight of 377.47 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-3,6-dimethyl-6-(5-oxo-8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one is sourced from PubChem (CID 140886467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).