1,3-dimethyl-6,7-bis[2-tri(propan-2-yl)silylethynyl]pteridine-2,4-dione

C30H48N4O2Si2 — CID 15372365

IUPAC1,3-dimethyl-6,7-bis[2-tri(propan-2-yl)silylethynyl]pteridine-2,4-dione
SMILESCC(C)[Si](C#Cc1nc2c(=O)n(C)c(=O)n(C)c2nc1C#C[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C30H48N4O2Si2/c1-19(2)37(20(3)4,21(5)6)17-15-25-26(16-18-38(22(7)8,23(9)10)24(11)12)32-28-27(31-25)29(35)34(14)30(36)33(28)13/h19-24H,1-14H3
InChIKeyBLPWLUYBZNHZBV-UHFFFAOYSA-N
MW552.91 g/mol
LogP6.17
Rot. Bonds6

About 1,3-dimethyl-6,7-bis[2-tri(propan-2-yl)silylethynyl]pteridine-2,4-dione

1,3-dimethyl-6,7-bis[2-tri(propan-2-yl)silylethynyl]pteridine-2,4-dione (PubChem CID 15372365) has the molecular formula C30H48N4O2Si2 and a molecular weight of 552.91 g/mol. Its IUPAC name is 1,3-dimethyl-6,7-bis[2-tri(propan-2-yl)silylethynyl]pteridine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-6,7-bis[2-tri(propan-2-yl)silylethynyl]pteridine-2,4-dione
PubChem CID15372365
Molecular FormulaC30H48N4O2Si2
Molecular Weight552.91 g/mol
Exact Mass552.33
IUPAC Name1,3-dimethyl-6,7-bis[2-tri(propan-2-yl)silylethynyl]pteridine-2,4-dione
SMILESCC(C)[Si](C#Cc1nc2c(=O)n(C)c(=O)n(C)c2nc1C#C[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C30H48N4O2Si2/c1-19(2)37(20(3)4,21(5)6)17-15-25-26(16-18-38(22(7)8,23(9)10)24(11)12)32-28-27(31-25)29(35)34(14)30(36)33(28)13/h19-24H,1-14H3
InChIKeyBLPWLUYBZNHZBV-UHFFFAOYSA-N
XLogP6.17
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.91
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1,3-dimethyl-6,7-bis[2-tri(propan-2-yl)silylethynyl]pteridine-2,4-dione with MolForge

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Related Compounds

7-methoxy-1,3,6-trimethylpteridine-2,4-dione
CID 69440037
7-anilino-1,3-dimethyl-2,4-dioxopteridine-6-carbonitrile
CID 110172068
7-imidazol-1-yl-1,3-dimethyl-2,4-dioxopteridine-6-carbonitrile
CID 110171650
2-(6-cyano-1,3-dimethyl-2,4-dioxopteridin-7-yl)-2-ethylsulfanylacetic acid
CID 69443554
[1,3-dimethyl-7-(5-methylhex-1-ynyl)-2,4-dioxopteridin-6-yl] trifluoromethanesulfonate
CID 101030673
1,3,7-trimethyl-2,4-dioxopteridine-6-carboxylic acid
CID 15359662
1,3-dimethyl-7-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione
CID 51109198
1-(6,8-dimethyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazin-3-yl)ethyl acetate
CID 10802604
1,3-dimethyl-8H-pyrimido[4,5-g]pteridine-2,4,9-trione
CID 135510405
cyclohexane-1,2,3,4,5,6-hexone;5,6-diamino-1,3-dimethylpyrimidine-2,4-dione;5,7,15,17,26,28-hexamethyl-3,5,7,10,13,15,17,20,23,26,28,30-dodecazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,3,9,11,13,19,21,23,29-nonaene-6,8,16,18,25,27-hexone;methane;octahydrate
CID 160705661
1,3-dimethyl-7-(2-phenylethynyl)-6-(1-piperidin-1-ylcyclohexyl)pteridine-2,4-dione
CID 102164370
(1,3-dimethyl-2,4-dioxopteridin-6-yl) acetate
CID 1263220

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-6,7-bis[2-tri(propan-2-yl)silylethynyl]pteridine-2,4-dione?
The IUPAC name of 1,3-dimethyl-6,7-bis[2-tri(propan-2-yl)silylethynyl]pteridine-2,4-dione (CID 15372365) is 1,3-dimethyl-6,7-bis[2-tri(propan-2-yl)silylethynyl]pteridine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-6,7-bis[2-tri(propan-2-yl)silylethynyl]pteridine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-6,7-bis[2-tri(propan-2-yl)silylethynyl]pteridine-2,4-dione is CC(C)[Si](C#Cc1nc2c(=O)n(C)c(=O)n(C)c2nc1C#C[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C.
What is the InChIKey of 1,3-dimethyl-6,7-bis[2-tri(propan-2-yl)silylethynyl]pteridine-2,4-dione?
The InChIKey is BLPWLUYBZNHZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N4O2Si2/c1-19(2)37(20(3)4,21(5)6)17-15-25-26(16-18-38(22(7)8,23(9)10)24(11)12)32-28-27(31-25)29(35)34(14)30(36)33(28)13/h19-24H,1-14H3.
What are the key properties of 1,3-dimethyl-6,7-bis[2-tri(propan-2-yl)silylethynyl]pteridine-2,4-dione?
1,3-dimethyl-6,7-bis[2-tri(propan-2-yl)silylethynyl]pteridine-2,4-dione has a molecular weight of 552.91 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-6,7-bis[2-tri(propan-2-yl)silylethynyl]pteridine-2,4-dione is sourced from PubChem (CID 15372365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).