1,3-dimethyl-6-(2-methylpropyl)-5-sulfanylidene-8H-pyrido[2,3-d]pyrimidine-2,4-dione

C13H17N3O2S — CID 18585419

IUPAC1,3-dimethyl-6-(2-methylpropyl)-5-sulfanylidene-8H-pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCC(C)Cc1c[nH]c2c(c1=S)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C13H17N3O2S/c1-7(2)5-8-6-14-11-9(10(8)19)12(17)16(4)13(18)15(11)3/h6-7H,5H2,1-4H3,(H,14,19)
InChIKeyDWJZWQPDUZXMLO-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.49
Rot. Bonds2

About 1,3-dimethyl-6-(2-methylpropyl)-5-sulfanylidene-8H-pyrido[2,3-d]pyrimidine-2,4-dione

1,3-dimethyl-6-(2-methylpropyl)-5-sulfanylidene-8H-pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 18585419) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 1,3-dimethyl-6-(2-methylpropyl)-5-sulfanylidene-8H-pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-6-(2-methylpropyl)-5-sulfanylidene-8H-pyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID18585419
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name1,3-dimethyl-6-(2-methylpropyl)-5-sulfanylidene-8H-pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCC(C)Cc1c[nH]c2c(c1=S)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C13H17N3O2S/c1-7(2)5-8-6-14-11-9(10(8)19)12(17)16(4)13(18)15(11)3/h6-7H,5H2,1-4H3,(H,14,19)
InChIKeyDWJZWQPDUZXMLO-UHFFFAOYSA-N
XLogP1.49
TPSA59.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1,3-dimethyl-6-(2-methylpropyl)-5-sulfanylidene-8H-pyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-6-(2-methylpropyl)-5-sulfanylidene-8H-pyrido[2,3-d]pyrimidine-2,4-dione (CID 18585419) is 1,3-dimethyl-6-(2-methylpropyl)-5-sulfanylidene-8H-pyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-6-(2-methylpropyl)-5-sulfanylidene-8H-pyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-6-(2-methylpropyl)-5-sulfanylidene-8H-pyrido[2,3-d]pyrimidine-2,4-dione is CC(C)Cc1c[nH]c2c(c1=S)c(=O)n(C)c(=O)n2C.
What is the InChIKey of 1,3-dimethyl-6-(2-methylpropyl)-5-sulfanylidene-8H-pyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is DWJZWQPDUZXMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-7(2)5-8-6-14-11-9(10(8)19)12(17)16(4)13(18)15(11)3/h6-7H,5H2,1-4H3,(H,14,19).
What are the key properties of 1,3-dimethyl-6-(2-methylpropyl)-5-sulfanylidene-8H-pyrido[2,3-d]pyrimidine-2,4-dione?
1,3-dimethyl-6-(2-methylpropyl)-5-sulfanylidene-8H-pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 279.37 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-6-(2-methylpropyl)-5-sulfanylidene-8H-pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 18585419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).