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

C22H21N3O2S — CID 122641670

IUPAC(6S)-2-amino-6-[8-(3-methoxyprop-1-ynyl)dibenzothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCOCC#Cc1ccc2sc3ccc([C@]4(C)CC(=O)N(C)C(N)=N4)cc3c2c1
InChIInChI=1S/C22H21N3O2S/c1-22(13-20(26)25(2)21(23)24-22)15-7-9-19-17(12-15)16-11-14(5-4-10-27-3)6-8-18(16)28-19/h6-9,11-12H,10,13H2,1-3H3,(H2,23,24)/t22-/m0/s1
InChIKeySVJJCPJCDWYWOO-QFIPXVFZSA-N
MW391.50 g/mol
LogP3.44
Rot. Bonds2

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

(6S)-2-amino-6-[8-(3-methoxyprop-1-ynyl)dibenzothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 122641670) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is (6S)-2-amino-6-[8-(3-methoxyprop-1-ynyl)dibenzothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-6-[8-(3-methoxyprop-1-ynyl)dibenzothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID122641670
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name(6S)-2-amino-6-[8-(3-methoxyprop-1-ynyl)dibenzothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCOCC#Cc1ccc2sc3ccc([C@]4(C)CC(=O)N(C)C(N)=N4)cc3c2c1
InChIInChI=1S/C22H21N3O2S/c1-22(13-20(26)25(2)21(23)24-22)15-7-9-19-17(12-15)16-11-14(5-4-10-27-3)6-8-18(16)28-19/h6-9,11-12H,10,13H2,1-3H3,(H2,23,24)/t22-/m0/s1
InChIKeySVJJCPJCDWYWOO-QFIPXVFZSA-N
XLogP3.44
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 71
CID 122641653
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-methoxyprop-1-ynyl)dibenzothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-6-[8-(3-methoxyprop-1-ynyl)dibenzothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one (CID 122641670) is (6S)-2-amino-6-[8-(3-methoxyprop-1-ynyl)dibenzothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-6-[8-(3-methoxyprop-1-ynyl)dibenzothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-6-[8-(3-methoxyprop-1-ynyl)dibenzothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one is COCC#Cc1ccc2sc3ccc([C@]4(C)CC(=O)N(C)C(N)=N4)cc3c2c1.
What is the InChIKey of (6S)-2-amino-6-[8-(3-methoxyprop-1-ynyl)dibenzothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is SVJJCPJCDWYWOO-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-22(13-20(26)25(2)21(23)24-22)15-7-9-19-17(12-15)16-11-14(5-4-10-27-3)6-8-18(16)28-19/h6-9,11-12H,10,13H2,1-3H3,(H2,23,24)/t22-/m0/s1.
What are the key properties of (6S)-2-amino-6-[8-(3-methoxyprop-1-ynyl)dibenzothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
(6S)-2-amino-6-[8-(3-methoxyprop-1-ynyl)dibenzothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 391.50 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-6-[8-(3-methoxyprop-1-ynyl)dibenzothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 122641670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).