3-methyl-7-(2-methylpropyl)-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione

C14H20N4O2S — CID 2450200

IUPAC3-methyl-7-(2-methylpropyl)-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCCn1c(=O)n(C)c(=O)c2c(=S)nc(CC(C)C)[nH]c21
InChIInChI=1S/C14H20N4O2S/c1-5-6-18-11-10(13(19)17(4)14(18)20)12(21)16-9(15-11)7-8(2)3/h8H,5-7H2,1-4H3,(H,15,16,21)
InChIKeySQMQOJWODGYNSD-UHFFFAOYSA-N
MW308.41 g/mol
LogP1.76
Rot. Bonds4

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

3-methyl-7-(2-methylpropyl)-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 2450200) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is 3-methyl-7-(2-methylpropyl)-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-methyl-7-(2-methylpropyl)-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID2450200
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Name3-methyl-7-(2-methylpropyl)-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCCn1c(=O)n(C)c(=O)c2c(=S)nc(CC(C)C)[nH]c21
InChIInChI=1S/C14H20N4O2S/c1-5-6-18-11-10(13(19)17(4)14(18)20)12(21)16-9(15-11)7-8(2)3/h8H,5-7H2,1-4H3,(H,15,16,21)
InChIKeySQMQOJWODGYNSD-UHFFFAOYSA-N
XLogP1.76
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 51.76
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-(2-methylpropyl)-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 3-methyl-7-(2-methylpropyl)-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione (CID 2450200) is 3-methyl-7-(2-methylpropyl)-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-methyl-7-(2-methylpropyl)-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-methyl-7-(2-methylpropyl)-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione is CCCn1c(=O)n(C)c(=O)c2c(=S)nc(CC(C)C)[nH]c21.
What is the InChIKey of 3-methyl-7-(2-methylpropyl)-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is SQMQOJWODGYNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-5-6-18-11-10(13(19)17(4)14(18)20)12(21)16-9(15-11)7-8(2)3/h8H,5-7H2,1-4H3,(H,15,16,21).
What are the key properties of 3-methyl-7-(2-methylpropyl)-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
3-methyl-7-(2-methylpropyl)-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 308.41 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(2-methylpropyl)-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 2450200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).