7-tert-butyl-5-ethylsulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione

C14H20N4O2S — CID 24527264

IUPAC7-tert-butyl-5-ethylsulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCSc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C14H20N4O2S/c1-7-21-10-8-9(15-12(16-10)14(2,3)4)17(5)13(20)18(6)11(8)19/h7H2,1-6H3
InChIKeyUDHFFAKHBZQJMQ-UHFFFAOYSA-N
MW308.41 g/mol
LogP1.44
Rot. Bonds2

About 7-tert-butyl-5-ethylsulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione

7-tert-butyl-5-ethylsulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 24527264) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is 7-tert-butyl-5-ethylsulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-tert-butyl-5-ethylsulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID24527264
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Name7-tert-butyl-5-ethylsulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCSc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C14H20N4O2S/c1-7-21-10-8-9(15-12(16-10)14(2,3)4)17(5)13(20)18(6)11(8)19/h7H2,1-6H3
InChIKeyUDHFFAKHBZQJMQ-UHFFFAOYSA-N
XLogP1.44
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
4-[(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylmethyl]benzonitrile
CID 16544522
7-tert-butyl-1,3-dimethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione
CID 16544439
2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 16544582
2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 16544474
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
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-2,4-dioxopyrimido[4,5-d]pyrimidine-5-thiolate
CID 2393534
2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[4-(dimethylamino)phenyl]acetamide
CID 16544559
5-ethylsulfanyl-1,3-dimethyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 7110414
2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-propan-2-ylphenyl)acetamide
CID 24571260

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-5-ethylsulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 7-tert-butyl-5-ethylsulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 24527264) is 7-tert-butyl-5-ethylsulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-tert-butyl-5-ethylsulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-tert-butyl-5-ethylsulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione is CCSc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 7-tert-butyl-5-ethylsulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is UDHFFAKHBZQJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-7-21-10-8-9(15-12(16-10)14(2,3)4)17(5)13(20)18(6)11(8)19/h7H2,1-6H3.
What are the key properties of 7-tert-butyl-5-ethylsulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
7-tert-butyl-5-ethylsulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 308.41 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-5-ethylsulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 24527264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).