2-amino-3,6-dimethyl-6-[3-(2-oxo-2-thieno[3,2-b]thiophen-5-ylethyl)phenyl]-5H-pyrimidin-4-one

C20H19N3O2S2 — CID 58449125

IUPAC2-amino-3,6-dimethyl-6-[3-(2-oxo-2-thieno[3,2-b]thiophen-5-ylethyl)phenyl]-5H-pyrimidin-4-one
SMILESCN1C(=O)CC(C)(c2cccc(CC(=O)c3cc4sccc4s3)c2)N=C1N
InChIInChI=1S/C20H19N3O2S2/c1-20(11-18(25)23(2)19(21)22-20)13-5-3-4-12(8-13)9-14(24)16-10-17-15(27-16)6-7-26-17/h3-8,10H,9,11H2,1-2H3,(H2,21,22)
InChIKeySYLDPIPTZVUSQU-UHFFFAOYSA-N
MW397.53 g/mol
LogP3.78
Rot. Bonds4

About 2-amino-3,6-dimethyl-6-[3-(2-oxo-2-thieno[3,2-b]thiophen-5-ylethyl)phenyl]-5H-pyrimidin-4-one

2-amino-3,6-dimethyl-6-[3-(2-oxo-2-thieno[3,2-b]thiophen-5-ylethyl)phenyl]-5H-pyrimidin-4-one (PubChem CID 58449125) has the molecular formula C20H19N3O2S2 and a molecular weight of 397.53 g/mol. Its IUPAC name is 2-amino-3,6-dimethyl-6-[3-(2-oxo-2-thieno[3,2-b]thiophen-5-ylethyl)phenyl]-5H-pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-3,6-dimethyl-6-[3-(2-oxo-2-thieno[3,2-b]thiophen-5-ylethyl)phenyl]-5H-pyrimidin-4-one
PubChem CID58449125
Molecular FormulaC20H19N3O2S2
Molecular Weight397.53 g/mol
Exact Mass397.09
IUPAC Name2-amino-3,6-dimethyl-6-[3-(2-oxo-2-thieno[3,2-b]thiophen-5-ylethyl)phenyl]-5H-pyrimidin-4-one
SMILESCN1C(=O)CC(C)(c2cccc(CC(=O)c3cc4sccc4s3)c2)N=C1N
InChIInChI=1S/C20H19N3O2S2/c1-20(11-18(25)23(2)19(21)22-20)13-5-3-4-12(8-13)9-14(24)16-10-17-15(27-16)6-7-26-17/h3-8,10H,9,11H2,1-2H3,(H2,21,22)
InChIKeySYLDPIPTZVUSQU-UHFFFAOYSA-N
XLogP3.78
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-3,6-dimethyl-6-[3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]phenyl]-5H-pyrimidin-4-one
CID 58448766
2-amino-6-[3-[2-(3,5-dimethyl-2-pyridinyl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 58449206
2-amino-6-[3-[2-(2,5-dimethylfuran-3-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 58448894
2-amino-6-[3-[2-(3-chloro-1-methylpyrazol-5-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 58448635
2-amino-3,6-dimethyl-6-[3-[2-(3-methylfuran-2-yl)-2-oxoethyl]phenyl]-5H-pyrimidin-4-one
CID 58449047
2-amino-3,6-dimethyl-6-[3-(2-oxo-2-quinolin-2-ylethyl)phenyl]-5H-pyrimidin-4-one
CID 58448779
2-amino-3,6-dimethyl-6-[3-(2-oxo-2-pyrazolo[1,5-a]pyridin-2-ylethyl)phenyl]-5H-pyrimidin-4-one
CID 58449146
2-amino-6-(3-bromophenyl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 23731035
2-amino-6-[3-[2-(2-isocyanoimidazo[1,2-a]pyrazin-6-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 58448560
2-amino-6-[4-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 58448991
2-(3-methoxyphenyl)-1-thieno[3,2-b]thiophen-5-ylethanone
CID 80745674
2-amino-3-methyl-5-[3-(2-oxo-2-thiophen-2-ylethyl)phenyl]-5-phenylimidazol-4-one
CID 146716425

Frequently Asked Questions

What is the IUPAC name of 2-amino-3,6-dimethyl-6-[3-(2-oxo-2-thieno[3,2-b]thiophen-5-ylethyl)phenyl]-5H-pyrimidin-4-one?
The IUPAC name of 2-amino-3,6-dimethyl-6-[3-(2-oxo-2-thieno[3,2-b]thiophen-5-ylethyl)phenyl]-5H-pyrimidin-4-one (CID 58449125) is 2-amino-3,6-dimethyl-6-[3-(2-oxo-2-thieno[3,2-b]thiophen-5-ylethyl)phenyl]-5H-pyrimidin-4-one.
What is the SMILES notation for 2-amino-3,6-dimethyl-6-[3-(2-oxo-2-thieno[3,2-b]thiophen-5-ylethyl)phenyl]-5H-pyrimidin-4-one?
The canonical SMILES for 2-amino-3,6-dimethyl-6-[3-(2-oxo-2-thieno[3,2-b]thiophen-5-ylethyl)phenyl]-5H-pyrimidin-4-one is CN1C(=O)CC(C)(c2cccc(CC(=O)c3cc4sccc4s3)c2)N=C1N.
What is the InChIKey of 2-amino-3,6-dimethyl-6-[3-(2-oxo-2-thieno[3,2-b]thiophen-5-ylethyl)phenyl]-5H-pyrimidin-4-one?
The InChIKey is SYLDPIPTZVUSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S2/c1-20(11-18(25)23(2)19(21)22-20)13-5-3-4-12(8-13)9-14(24)16-10-17-15(27-16)6-7-26-17/h3-8,10H,9,11H2,1-2H3,(H2,21,22).
What are the key properties of 2-amino-3,6-dimethyl-6-[3-(2-oxo-2-thieno[3,2-b]thiophen-5-ylethyl)phenyl]-5H-pyrimidin-4-one?
2-amino-3,6-dimethyl-6-[3-(2-oxo-2-thieno[3,2-b]thiophen-5-ylethyl)phenyl]-5H-pyrimidin-4-one has a molecular weight of 397.53 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,6-dimethyl-6-[3-(2-oxo-2-thieno[3,2-b]thiophen-5-ylethyl)phenyl]-5H-pyrimidin-4-one is sourced from PubChem (CID 58449125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).