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

C22H26N4OS — CID 135222024

IUPAC(6S)-2-amino-6-[8-(diethylamino)dibenzothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCCN(CC)c1ccc2sc3ccc([C@]4(C)CC(=O)N(C)C(N)=N4)cc3c2c1
InChIInChI=1S/C22H26N4OS/c1-5-26(6-2)15-8-10-19-17(12-15)16-11-14(7-9-18(16)28-19)22(3)13-20(27)25(4)21(23)24-22/h7-12H,5-6,13H2,1-4H3,(H2,23,24)/t22-/m0/s1
InChIKeyYLHQLLAHILJOTD-QFIPXVFZSA-N
MW394.54 g/mol
LogP4.29
Rot. Bonds4

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

(6S)-2-amino-6-[8-(diethylamino)dibenzothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 135222024) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is (6S)-2-amino-6-[8-(diethylamino)dibenzothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-6-[8-(diethylamino)dibenzothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID135222024
Molecular FormulaC22H26N4OS
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC Name(6S)-2-amino-6-[8-(diethylamino)dibenzothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCCN(CC)c1ccc2sc3ccc([C@]4(C)CC(=O)N(C)C(N)=N4)cc3c2c1
InChIInChI=1S/C22H26N4OS/c1-5-26(6-2)15-8-10-19-17(12-15)16-11-14(7-9-18(16)28-19)22(3)13-20(27)25(4)21(23)24-22/h7-12H,5-6,13H2,1-4H3,(H2,23,24)/t22-/m0/s1
InChIKeyYLHQLLAHILJOTD-QFIPXVFZSA-N
XLogP4.29
TPSA61.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-[8-(diethylamino)dibenzothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-6-[8-(diethylamino)dibenzothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one (CID 135222024) is (6S)-2-amino-6-[8-(diethylamino)dibenzothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-6-[8-(diethylamino)dibenzothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-6-[8-(diethylamino)dibenzothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one is CCN(CC)c1ccc2sc3ccc([C@]4(C)CC(=O)N(C)C(N)=N4)cc3c2c1.
What is the InChIKey of (6S)-2-amino-6-[8-(diethylamino)dibenzothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is YLHQLLAHILJOTD-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H26N4OS/c1-5-26(6-2)15-8-10-19-17(12-15)16-11-14(7-9-18(16)28-19)22(3)13-20(27)25(4)21(23)24-22/h7-12H,5-6,13H2,1-4H3,(H2,23,24)/t22-/m0/s1.
What are the key properties of (6S)-2-amino-6-[8-(diethylamino)dibenzothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
(6S)-2-amino-6-[8-(diethylamino)dibenzothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 394.54 g/mol, XLogP of 4.29, 4 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-(diethylamino)dibenzothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 135222024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).