7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidine-5-thiolate

C12H15N4O2S- — CID 2393534

IUPAC7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidine-5-thiolate
SMILESCn1c(=O)c2c([S-])nc(C(C)(C)C)nc2n(C)c1=O
InChIInChI=1S/C12H16N4O2S/c1-12(2,3)10-13-7-6(8(19)14-10)9(17)16(5)11(18)15(7)4/h1-5H3,(H,13,14,19)/p-1
InChIKeyNXKJFKZBSPLWDD-UHFFFAOYSA-M
MW279.35 g/mol
LogP0.23
Rot. Bonds

About 7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidine-5-thiolate

7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidine-5-thiolate (PubChem CID 2393534) has the molecular formula C12H15N4O2S- and a molecular weight of 279.35 g/mol. Its IUPAC name is 7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidine-5-thiolate.

Molecular Properties

Compound Name7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidine-5-thiolate
PubChem CID2393534
Molecular FormulaC12H15N4O2S-
Molecular Weight279.35 g/mol
Exact Mass279.09
IUPAC Name7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidine-5-thiolate
SMILESCn1c(=O)c2c([S-])nc(C(C)(C)C)nc2n(C)c1=O
InChIInChI=1S/C12H16N4O2S/c1-12(2,3)10-13-7-6(8(19)14-10)9(17)16(5)11(18)15(7)4/h1-5H3,(H,13,14,19)/p-1
InChIKeyNXKJFKZBSPLWDD-UHFFFAOYSA-M
XLogP0.23
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

7-tert-butyl-5-ethylsulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 24527264
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-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 133407794
7-tert-butyl-1,3-dimethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione
CID 16544439
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-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 51142001
3-tert-butyl-5,7-dimethyl-[1,2]oxazolo[3,4-d]pyrimidine-4,6-dione
CID 67989890
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
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
2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[4-(dimethylamino)phenyl]acetamide
CID 16544559
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
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

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidine-5-thiolate?
The IUPAC name of 7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidine-5-thiolate (CID 2393534) is 7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidine-5-thiolate.
What is the SMILES notation for 7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidine-5-thiolate?
The canonical SMILES for 7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidine-5-thiolate is Cn1c(=O)c2c([S-])nc(C(C)(C)C)nc2n(C)c1=O.
What is the InChIKey of 7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidine-5-thiolate?
The InChIKey is NXKJFKZBSPLWDD-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H16N4O2S/c1-12(2,3)10-13-7-6(8(19)14-10)9(17)16(5)11(18)15(7)4/h1-5H3,(H,13,14,19)/p-1.
What are the key properties of 7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidine-5-thiolate?
7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidine-5-thiolate has a molecular weight of 279.35 g/mol, XLogP of 0.23, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidine-5-thiolate is sourced from PubChem (CID 2393534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).