7-tert-butyl-3-methyl-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione

C14H20N4O2S — CID 2450201

IUPAC7-tert-butyl-3-methyl-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCCn1c(=O)n(C)c(=O)c2c(=S)nc(C(C)(C)C)[nH]c21
InChIInChI=1S/C14H20N4O2S/c1-6-7-18-9-8(11(19)17(5)13(18)20)10(21)16-12(15-9)14(2,3)4/h6-7H2,1-5H3,(H,15,16,21)
InChIKeyJDVUKNWVXXVUPM-UHFFFAOYSA-N
MW308.41 g/mol
LogP1.86
Rot. Bonds2

About 7-tert-butyl-3-methyl-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione

7-tert-butyl-3-methyl-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 2450201) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is 7-tert-butyl-3-methyl-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-tert-butyl-3-methyl-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID2450201
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Name7-tert-butyl-3-methyl-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCCn1c(=O)n(C)c(=O)c2c(=S)nc(C(C)(C)C)[nH]c21
InChIInChI=1S/C14H20N4O2S/c1-6-7-18-9-8(11(19)17(5)13(18)20)10(21)16-12(15-9)14(2,3)4/h6-7H2,1-5H3,(H,15,16,21)
InChIKeyJDVUKNWVXXVUPM-UHFFFAOYSA-N
XLogP1.86
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-3-methyl-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 7-tert-butyl-3-methyl-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione (CID 2450201) is 7-tert-butyl-3-methyl-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-tert-butyl-3-methyl-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-tert-butyl-3-methyl-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione is CCCn1c(=O)n(C)c(=O)c2c(=S)nc(C(C)(C)C)[nH]c21.
What is the InChIKey of 7-tert-butyl-3-methyl-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is JDVUKNWVXXVUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-6-7-18-9-8(11(19)17(5)13(18)20)10(21)16-12(15-9)14(2,3)4/h6-7H2,1-5H3,(H,15,16,21).
What are the key properties of 7-tert-butyl-3-methyl-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
7-tert-butyl-3-methyl-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 308.41 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-3-methyl-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 2450201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).