7-tert-butyl-1,3-dimethyl-5-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione

C19H20N6O2S2 — CID 133407794

IUPAC7-tert-butyl-1,3-dimethyl-5-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCc1cc2c(Sc3nc(C(C)(C)C)nc4c3c(=O)n(C)c(=O)n4C)ncnc2s1
InChIInChI=1S/C19H20N6O2S2/c1-9-7-10-13(28-9)20-8-21-14(10)29-15-11-12(22-17(23-15)19(2,3)4)24(5)18(27)25(6)16(11)26/h7-8H,1-6H3
InChIKeyGDXWLLYBRQLRJF-UHFFFAOYSA-N
MW428.54 g/mol
LogP2.79
Rot. Bonds2

About 7-tert-butyl-1,3-dimethyl-5-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione

7-tert-butyl-1,3-dimethyl-5-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 133407794) has the molecular formula C19H20N6O2S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 7-tert-butyl-1,3-dimethyl-5-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-tert-butyl-1,3-dimethyl-5-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID133407794
Molecular FormulaC19H20N6O2S2
Molecular Weight428.54 g/mol
Exact Mass428.11
IUPAC Name7-tert-butyl-1,3-dimethyl-5-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCc1cc2c(Sc3nc(C(C)(C)C)nc4c3c(=O)n(C)c(=O)n4C)ncnc2s1
InChIInChI=1S/C19H20N6O2S2/c1-9-7-10-13(28-9)20-8-21-14(10)29-15-11-12(22-17(23-15)19(2,3)4)24(5)18(27)25(6)16(11)26/h7-8H,1-6H3
InChIKeyGDXWLLYBRQLRJF-UHFFFAOYSA-N
XLogP2.79
TPSA95.56 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 7-tert-butyl-1,3-dimethyl-5-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

7-tert-butyl-5-ethylsulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 24527264
7-tert-butyl-5-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 31120781
7-tert-butyl-1,3-dimethyl-5-[(2-propyl-1,3-thiazol-4-yl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione
CID 46531092
7-tert-butyl-1,3-dimethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione
CID 16544439
7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidine-5-thiolate
CID 2393534
7-tert-butyl-5-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 16544517
4-[(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylmethyl]benzonitrile
CID 16544522
7-tert-butyl-5-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 16544494
7-tert-butyl-5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 16556651
2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3,5-dimethoxyphenyl)acetamide
CID 16544616
N'-[2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]-4-methylbenzohydrazide
CID 16544490
7-tert-butyl-1,3-dimethyl-5-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 51142001

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-1,3-dimethyl-5-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 7-tert-butyl-1,3-dimethyl-5-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 133407794) is 7-tert-butyl-1,3-dimethyl-5-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-tert-butyl-1,3-dimethyl-5-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-tert-butyl-1,3-dimethyl-5-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione is Cc1cc2c(Sc3nc(C(C)(C)C)nc4c3c(=O)n(C)c(=O)n4C)ncnc2s1.
What is the InChIKey of 7-tert-butyl-1,3-dimethyl-5-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is GDXWLLYBRQLRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2S2/c1-9-7-10-13(28-9)20-8-21-14(10)29-15-11-12(22-17(23-15)19(2,3)4)24(5)18(27)25(6)16(11)26/h7-8H,1-6H3.
What are the key properties of 7-tert-butyl-1,3-dimethyl-5-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
7-tert-butyl-1,3-dimethyl-5-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 428.54 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-1,3-dimethyl-5-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 133407794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).