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

C21H19N3OS — CID 122641635

IUPAC(6S)-2-amino-3,6-dimethyl-6-(8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one
SMILESCC#Cc1ccc2sc3ccc([C@]4(C)CC(=O)N(C)C(N)=N4)cc3c2c1
InChIInChI=1S/C21H19N3OS/c1-4-5-13-6-8-17-15(10-13)16-11-14(7-9-18(16)26-17)21(2)12-19(25)24(3)20(22)23-21/h6-11H,12H2,1-3H3,(H2,22,23)/t21-/m0/s1
InChIKeyNUBQUFYKLJMNAI-NRFANRHFSA-N
MW361.47 g/mol
LogP3.82
Rot. Bonds1

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

(6S)-2-amino-3,6-dimethyl-6-(8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one (PubChem CID 122641635) has the molecular formula C21H19N3OS and a molecular weight of 361.47 g/mol. Its IUPAC name is (6S)-2-amino-3,6-dimethyl-6-(8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-3,6-dimethyl-6-(8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one
PubChem CID122641635
Molecular FormulaC21H19N3OS
Molecular Weight361.47 g/mol
Exact Mass361.12
IUPAC Name(6S)-2-amino-3,6-dimethyl-6-(8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one
SMILESCC#Cc1ccc2sc3ccc([C@]4(C)CC(=O)N(C)C(N)=N4)cc3c2c1
InChIInChI=1S/C21H19N3OS/c1-4-5-13-6-8-17-15(10-13)16-11-14(7-9-18(16)26-17)21(2)12-19(25)24(3)20(22)23-21/h6-11H,12H2,1-3H3,(H2,22,23)/t21-/m0/s1
InChIKeyNUBQUFYKLJMNAI-NRFANRHFSA-N
XLogP3.82
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-3,6-dimethyl-6-(8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-3,6-dimethyl-6-(8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one (CID 122641635) is (6S)-2-amino-3,6-dimethyl-6-(8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-3,6-dimethyl-6-(8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-3,6-dimethyl-6-(8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one is CC#Cc1ccc2sc3ccc([C@]4(C)CC(=O)N(C)C(N)=N4)cc3c2c1.
What is the InChIKey of (6S)-2-amino-3,6-dimethyl-6-(8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one?
The InChIKey is NUBQUFYKLJMNAI-NRFANRHFSA-N. The full InChI is InChI=1S/C21H19N3OS/c1-4-5-13-6-8-17-15(10-13)16-11-14(7-9-18(16)26-17)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-3,6-dimethyl-6-(8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one?
(6S)-2-amino-3,6-dimethyl-6-(8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one has a molecular weight of 361.47 g/mol, XLogP of 3.82, 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-(8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one is sourced from PubChem (CID 122641635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).