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

C21H19N3O3S — CID 122641609

IUPAC(6S)-2-amino-6-(5,5-dioxo-8-prop-1-ynyldibenzothiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCC#Cc1ccc2c(c1)-c1cc([C@]3(C)CC(=O)N(C)C(N)=N3)ccc1S2(=O)=O
InChIInChI=1S/C21H19N3O3S/c1-4-5-13-6-8-17-15(10-13)16-11-14(7-9-18(16)28(17,26)27)21(2)12-19(25)24(3)20(22)23-21/h6-11H,12H2,1-3H3,(H2,22,23)/t21-/m0/s1
InChIKeyDBCMIQRJTSMXPV-NRFANRHFSA-N
MW393.47 g/mol
LogP2.26
Rot. Bonds1

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

(6S)-2-amino-6-(5,5-dioxo-8-prop-1-ynyldibenzothiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 122641609) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is (6S)-2-amino-6-(5,5-dioxo-8-prop-1-ynyldibenzothiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-6-(5,5-dioxo-8-prop-1-ynyldibenzothiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID122641609
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name(6S)-2-amino-6-(5,5-dioxo-8-prop-1-ynyldibenzothiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCC#Cc1ccc2c(c1)-c1cc([C@]3(C)CC(=O)N(C)C(N)=N3)ccc1S2(=O)=O
InChIInChI=1S/C21H19N3O3S/c1-4-5-13-6-8-17-15(10-13)16-11-14(7-9-18(16)28(17,26)27)21(2)12-19(25)24(3)20(22)23-21/h6-11H,12H2,1-3H3,(H2,22,23)/t21-/m0/s1
InChIKeyDBCMIQRJTSMXPV-NRFANRHFSA-N
XLogP2.26
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

US10870635, Example 72
CID 122641630
US10870635, Example 87
CID 122641622
US10870635, Example 1
CID 122641635
US10870635, Example 86
CID 122641670
US10870635, Example 90
CID 122647725
US10870635, Example 80
CID 140886467
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
(6S)-2-amino-6-(9-fluoro-8-prop-1-ynyldibenzothiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 122641679
(6S)-2-amino-3,6-dimethyl-6-[8-(3,3,3-trifluoroprop-1-ynyl)dibenzothiophen-2-yl]-5H-pyrimidin-4-one
CID 122647715
(6S)-2-amino-6-(4-fluoro-8-prop-1-ynyldibenzothiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 122647844

Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-(5,5-dioxo-8-prop-1-ynyldibenzothiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-6-(5,5-dioxo-8-prop-1-ynyldibenzothiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one (CID 122641609) is (6S)-2-amino-6-(5,5-dioxo-8-prop-1-ynyldibenzothiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-6-(5,5-dioxo-8-prop-1-ynyldibenzothiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-6-(5,5-dioxo-8-prop-1-ynyldibenzothiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one is CC#Cc1ccc2c(c1)-c1cc([C@]3(C)CC(=O)N(C)C(N)=N3)ccc1S2(=O)=O.
What is the InChIKey of (6S)-2-amino-6-(5,5-dioxo-8-prop-1-ynyldibenzothiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is DBCMIQRJTSMXPV-NRFANRHFSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-4-5-13-6-8-17-15(10-13)16-11-14(7-9-18(16)28(17,26)27)21(2)12-19(25)24(3)20(22)23-21/h6-11H,12H2,1-3H3,(H2,22,23)/t21-/m0/s1.
What are the key properties of (6S)-2-amino-6-(5,5-dioxo-8-prop-1-ynyldibenzothiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one?
(6S)-2-amino-6-(5,5-dioxo-8-prop-1-ynyldibenzothiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 393.47 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-6-(5,5-dioxo-8-prop-1-ynyldibenzothiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 122641609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).