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

C21H23N3OS — CID 122641675

IUPAC(6S)-2-amino-3,6-dimethyl-6-(8-propyldibenzothiophen-2-yl)-5H-pyrimidin-4-one
SMILESCCCc1ccc2sc3ccc([C@]4(C)CC(=O)N(C)C(N)=N4)cc3c2c1
InChIInChI=1S/C21H23N3OS/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,4-5,12H2,1-3H3,(H2,22,23)/t21-/m0/s1
InChIKeyODHJGITVUNMHKJ-NRFANRHFSA-N
MW365.50 g/mol
LogP4.40
Rot. Bonds3

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

(6S)-2-amino-3,6-dimethyl-6-(8-propyldibenzothiophen-2-yl)-5H-pyrimidin-4-one (PubChem CID 122641675) has the molecular formula C21H23N3OS and a molecular weight of 365.50 g/mol. Its IUPAC name is (6S)-2-amino-3,6-dimethyl-6-(8-propyldibenzothiophen-2-yl)-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-3,6-dimethyl-6-(8-propyldibenzothiophen-2-yl)-5H-pyrimidin-4-one
PubChem CID122641675
Molecular FormulaC21H23N3OS
Molecular Weight365.50 g/mol
Exact Mass365.16
IUPAC Name(6S)-2-amino-3,6-dimethyl-6-(8-propyldibenzothiophen-2-yl)-5H-pyrimidin-4-one
SMILESCCCc1ccc2sc3ccc([C@]4(C)CC(=O)N(C)C(N)=N4)cc3c2c1
InChIInChI=1S/C21H23N3OS/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,4-5,12H2,1-3H3,(H2,22,23)/t21-/m0/s1
InChIKeyODHJGITVUNMHKJ-NRFANRHFSA-N
XLogP4.40
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-3,6-dimethyl-6-(8-propyldibenzothiophen-2-yl)-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-3,6-dimethyl-6-(8-propyldibenzothiophen-2-yl)-5H-pyrimidin-4-one (CID 122641675) is (6S)-2-amino-3,6-dimethyl-6-(8-propyldibenzothiophen-2-yl)-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-3,6-dimethyl-6-(8-propyldibenzothiophen-2-yl)-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-3,6-dimethyl-6-(8-propyldibenzothiophen-2-yl)-5H-pyrimidin-4-one is CCCc1ccc2sc3ccc([C@]4(C)CC(=O)N(C)C(N)=N4)cc3c2c1.
What is the InChIKey of (6S)-2-amino-3,6-dimethyl-6-(8-propyldibenzothiophen-2-yl)-5H-pyrimidin-4-one?
The InChIKey is ODHJGITVUNMHKJ-NRFANRHFSA-N. The full InChI is InChI=1S/C21H23N3OS/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,4-5,12H2,1-3H3,(H2,22,23)/t21-/m0/s1.
What are the key properties of (6S)-2-amino-3,6-dimethyl-6-(8-propyldibenzothiophen-2-yl)-5H-pyrimidin-4-one?
(6S)-2-amino-3,6-dimethyl-6-(8-propyldibenzothiophen-2-yl)-5H-pyrimidin-4-one has a molecular weight of 365.50 g/mol, XLogP of 4.40, 3 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-propyldibenzothiophen-2-yl)-5H-pyrimidin-4-one is sourced from PubChem (CID 122641675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).