2-(cyclopropylmethylsulfinyl)-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione;tetrakis(5-ethyl-2-methyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione)

C53H54N10O16S — CID 123205351

IUPAC2-(cyclopropylmethylsulfinyl)-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione;tetrakis(5-ethyl-2-methyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione)
SMILESCCc1cc(=O)oc2nc(C)[nH]c(=O)c12.CCc1cc(=O)oc2nc(C)[nH]c(=O)c12.CCc1cc(=O)oc2nc(C)[nH]c(=O)c12.CCc1cc(=O)oc2nc(C)[nH]c(=O)c12.CCc1cc(=O)oc2nc(S(=O)CC3CC3)[nH]c(=O)c12
InChIInChI=1S/C13H14N2O4S.4C10H10N2O3/c1-2-8-5-9(16)19-12-10(8)11(17)14-13(15-12)20(18)6-7-3-4-7;4*1-3-6-4-7(13)15-10-8(6)9(14)11-5(2)12-10/h5,7H,2-4,6H2,1H3,(H,14,15,17);4*4H,3H2,1-2H3,(H,11,12,14)
InChIKeyPTDUZEZOBUEYSQ-UHFFFAOYSA-N
MW1119.14 g/mol
LogP3.94
Rot. Bonds8

About 2-(cyclopropylmethylsulfinyl)-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione;tetrakis(5-ethyl-2-methyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione)

2-(cyclopropylmethylsulfinyl)-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione;tetrakis(5-ethyl-2-methyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione) (PubChem CID 123205351) has the molecular formula C53H54N10O16S and a molecular weight of 1119.14 g/mol. Its IUPAC name is 2-(cyclopropylmethylsulfinyl)-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione;tetrakis(5-ethyl-2-methyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione).

Molecular Properties

Compound Name2-(cyclopropylmethylsulfinyl)-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione;tetrakis(5-ethyl-2-methyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione)
PubChem CID123205351
Molecular FormulaC53H54N10O16S
Molecular Weight1119.14 g/mol
Exact Mass1118.34
IUPAC Name2-(cyclopropylmethylsulfinyl)-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione;tetrakis(5-ethyl-2-methyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione)
SMILESCCc1cc(=O)oc2nc(C)[nH]c(=O)c12.CCc1cc(=O)oc2nc(C)[nH]c(=O)c12.CCc1cc(=O)oc2nc(C)[nH]c(=O)c12.CCc1cc(=O)oc2nc(C)[nH]c(=O)c12.CCc1cc(=O)oc2nc(S(=O)CC3CC3)[nH]c(=O)c12
InChIInChI=1S/C13H14N2O4S.4C10H10N2O3/c1-2-8-5-9(16)19-12-10(8)11(17)14-13(15-12)20(18)6-7-3-4-7;4*1-3-6-4-7(13)15-10-8(6)9(14)11-5(2)12-10/h5,7H,2-4,6H2,1H3,(H,14,15,17);4*4H,3H2,1-2H3,(H,11,12,14)
InChIKeyPTDUZEZOBUEYSQ-UHFFFAOYSA-N
XLogP3.94
TPSA396.87 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds8
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001119.14
LogP ≤ 53.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethylsulfinyl)-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione;tetrakis(5-ethyl-2-methyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione)?
The IUPAC name of 2-(cyclopropylmethylsulfinyl)-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione;tetrakis(5-ethyl-2-methyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione) (CID 123205351) is 2-(cyclopropylmethylsulfinyl)-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione;tetrakis(5-ethyl-2-methyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione).
What is the SMILES notation for 2-(cyclopropylmethylsulfinyl)-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione;tetrakis(5-ethyl-2-methyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione)?
The canonical SMILES for 2-(cyclopropylmethylsulfinyl)-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione;tetrakis(5-ethyl-2-methyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione) is CCc1cc(=O)oc2nc(C)[nH]c(=O)c12.CCc1cc(=O)oc2nc(C)[nH]c(=O)c12.CCc1cc(=O)oc2nc(C)[nH]c(=O)c12.CCc1cc(=O)oc2nc(C)[nH]c(=O)c12.CCc1cc(=O)oc2nc(S(=O)CC3CC3)[nH]c(=O)c12.
What is the InChIKey of 2-(cyclopropylmethylsulfinyl)-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione;tetrakis(5-ethyl-2-methyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione)?
The InChIKey is PTDUZEZOBUEYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S.4C10H10N2O3/c1-2-8-5-9(16)19-12-10(8)11(17)14-13(15-12)20(18)6-7-3-4-7;4*1-3-6-4-7(13)15-10-8(6)9(14)11-5(2)12-10/h5,7H,2-4,6H2,1H3,(H,14,15,17);4*4H,3H2,1-2H3,(H,11,12,14).
What are the key properties of 2-(cyclopropylmethylsulfinyl)-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione;tetrakis(5-ethyl-2-methyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione)?
2-(cyclopropylmethylsulfinyl)-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione;tetrakis(5-ethyl-2-methyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione) has a molecular weight of 1119.14 g/mol, XLogP of 3.94, 8 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethylsulfinyl)-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione;tetrakis(5-ethyl-2-methyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione) is sourced from PubChem (CID 123205351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).