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

C13H18N4O2S — CID 8852592

IUPAC7-methyl-1,3-dipropyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCCn1c(=O)c2c(=S)nc(C)[nH]c2n(CCC)c1=O
InChIInChI=1S/C13H18N4O2S/c1-4-6-16-10-9(11(20)15-8(3)14-10)12(18)17(7-5-2)13(16)19/h4-7H2,1-3H3,(H,14,15,20)
InChIKeySUMVDYJAOLYNLB-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.74
Rot. Bonds4

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

7-methyl-1,3-dipropyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 8852592) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 7-methyl-1,3-dipropyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-methyl-1,3-dipropyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID8852592
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name7-methyl-1,3-dipropyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCCn1c(=O)c2c(=S)nc(C)[nH]c2n(CCC)c1=O
InChIInChI=1S/C13H18N4O2S/c1-4-6-16-10-9(11(20)15-8(3)14-10)12(18)17(7-5-2)13(16)19/h4-7H2,1-3H3,(H,14,15,20)
InChIKeySUMVDYJAOLYNLB-UHFFFAOYSA-N
XLogP1.74
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.74
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-methyl-1,3-dipropyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 7-methyl-1,3-dipropyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione (CID 8852592) is 7-methyl-1,3-dipropyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-methyl-1,3-dipropyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-methyl-1,3-dipropyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione is CCCn1c(=O)c2c(=S)nc(C)[nH]c2n(CCC)c1=O.
What is the InChIKey of 7-methyl-1,3-dipropyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is SUMVDYJAOLYNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-4-6-16-10-9(11(20)15-8(3)14-10)12(18)17(7-5-2)13(16)19/h4-7H2,1-3H3,(H,14,15,20).
What are the key properties of 7-methyl-1,3-dipropyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
7-methyl-1,3-dipropyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 294.38 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1,3-dipropyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 8852592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).