(6S)-2-amino-6-[8-(3-hydroxyprop-1-ynyl)dibenzothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one

C21H19N3O2S — CID 122641622

IUPAC(6S)-2-amino-6-[8-(3-hydroxyprop-1-ynyl)dibenzothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)C[C@@](C)(c2ccc3sc4ccc(C#CCO)cc4c3c2)N=C1N
InChIInChI=1S/C21H19N3O2S/c1-21(12-19(26)24(2)20(22)23-21)14-6-8-18-16(11-14)15-10-13(4-3-9-25)5-7-17(15)27-18/h5-8,10-11,25H,9,12H2,1-2H3,(H2,22,23)/t21-/m0/s1
InChIKeyMTGMTYUQCPYYMZ-NRFANRHFSA-N
MW377.47 g/mol
LogP2.79
Rot. Bonds1

About (6S)-2-amino-6-[8-(3-hydroxyprop-1-ynyl)dibenzothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one

(6S)-2-amino-6-[8-(3-hydroxyprop-1-ynyl)dibenzothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 122641622) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is (6S)-2-amino-6-[8-(3-hydroxyprop-1-ynyl)dibenzothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-6-[8-(3-hydroxyprop-1-ynyl)dibenzothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID122641622
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC Name(6S)-2-amino-6-[8-(3-hydroxyprop-1-ynyl)dibenzothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)C[C@@](C)(c2ccc3sc4ccc(C#CCO)cc4c3c2)N=C1N
InChIInChI=1S/C21H19N3O2S/c1-21(12-19(26)24(2)20(22)23-21)14-6-8-18-16(11-14)15-10-13(4-3-9-25)5-7-17(15)27-18/h5-8,10-11,25H,9,12H2,1-2H3,(H2,22,23)/t21-/m0/s1
InChIKeyMTGMTYUQCPYYMZ-NRFANRHFSA-N
XLogP2.79
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1
CID 122641635
US10870635, Example 71
CID 122641653
US10870635, Example 86
CID 122641670
US10870635, Example 90
CID 122647725
US10870635, Example 80
CID 140886467
US10870635, Example 88
CID 122641641
US10870635, Example 106
CID 122641643
US10870635, Example 89
CID 122641675

Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-[8-(3-hydroxyprop-1-ynyl)dibenzothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-6-[8-(3-hydroxyprop-1-ynyl)dibenzothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one (CID 122641622) is (6S)-2-amino-6-[8-(3-hydroxyprop-1-ynyl)dibenzothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-6-[8-(3-hydroxyprop-1-ynyl)dibenzothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-6-[8-(3-hydroxyprop-1-ynyl)dibenzothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one is CN1C(=O)C[C@@](C)(c2ccc3sc4ccc(C#CCO)cc4c3c2)N=C1N.
What is the InChIKey of (6S)-2-amino-6-[8-(3-hydroxyprop-1-ynyl)dibenzothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is MTGMTYUQCPYYMZ-NRFANRHFSA-N. The full InChI is InChI=1S/C21H19N3O2S/c1-21(12-19(26)24(2)20(22)23-21)14-6-8-18-16(11-14)15-10-13(4-3-9-25)5-7-17(15)27-18/h5-8,10-11,25H,9,12H2,1-2H3,(H2,22,23)/t21-/m0/s1.
What are the key properties of (6S)-2-amino-6-[8-(3-hydroxyprop-1-ynyl)dibenzothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
(6S)-2-amino-6-[8-(3-hydroxyprop-1-ynyl)dibenzothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 377.47 g/mol, XLogP of 2.79, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-6-[8-(3-hydroxyprop-1-ynyl)dibenzothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 122641622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).