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

C13H18N4O2S — CID 2450203

IUPAC3-methyl-7-propan-2-yl-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)[nH]c21
InChIInChI=1S/C13H18N4O2S/c1-5-6-17-10-8(12(18)16(4)13(17)19)11(20)15-9(14-10)7(2)3/h7H,5-6H2,1-4H3,(H,14,15,20)
InChIKeyZCABBZHPDLKAAH-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.69
Rot. Bonds3

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

3-methyl-7-propan-2-yl-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 2450203) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 3-methyl-7-propan-2-yl-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-methyl-7-propan-2-yl-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID2450203
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name3-methyl-7-propan-2-yl-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)[nH]c21
InChIInChI=1S/C13H18N4O2S/c1-5-6-17-10-8(12(18)16(4)13(17)19)11(20)15-9(14-10)7(2)3/h7H,5-6H2,1-4H3,(H,14,15,20)
InChIKeyZCABBZHPDLKAAH-UHFFFAOYSA-N
XLogP1.69
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.69
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 3-methyl-7-propan-2-yl-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 3-methyl-7-propan-2-yl-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione (CID 2450203) is 3-methyl-7-propan-2-yl-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-methyl-7-propan-2-yl-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-methyl-7-propan-2-yl-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)[nH]c21.
What is the InChIKey of 3-methyl-7-propan-2-yl-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is ZCABBZHPDLKAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-5-6-17-10-8(12(18)16(4)13(17)19)11(20)15-9(14-10)7(2)3/h7H,5-6H2,1-4H3,(H,14,15,20).
What are the key properties of 3-methyl-7-propan-2-yl-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
3-methyl-7-propan-2-yl-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 294.38 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-propan-2-yl-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 2450203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).