5-butylsulfanyl-7-(4-fluorophenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione

C18H19FN4O2S — CID 7110431

IUPAC5-butylsulfanyl-7-(4-fluorophenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCCCSc1nc(-c2ccc(F)cc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H19FN4O2S/c1-4-5-10-26-16-13-15(22(2)18(25)23(3)17(13)24)20-14(21-16)11-6-8-12(19)9-7-11/h6-9H,4-5,10H2,1-3H3
InChIKeyGVBYVHXCRKGRQJ-UHFFFAOYSA-N
MW374.44 g/mol
LogP2.73
Rot. Bonds5

About 5-butylsulfanyl-7-(4-fluorophenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione

5-butylsulfanyl-7-(4-fluorophenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 7110431) has the molecular formula C18H19FN4O2S and a molecular weight of 374.44 g/mol. Its IUPAC name is 5-butylsulfanyl-7-(4-fluorophenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-butylsulfanyl-7-(4-fluorophenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID7110431
Molecular FormulaC18H19FN4O2S
Molecular Weight374.44 g/mol
Exact Mass374.12
IUPAC Name5-butylsulfanyl-7-(4-fluorophenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCCCSc1nc(-c2ccc(F)cc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H19FN4O2S/c1-4-5-10-26-16-13-15(22(2)18(25)23(3)17(13)24)20-14(21-16)11-6-8-12(19)9-7-11/h6-9H,4-5,10H2,1-3H3
InChIKeyGVBYVHXCRKGRQJ-UHFFFAOYSA-N
XLogP2.73
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-butylsulfanyl-7-(4-fluorophenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 5-butylsulfanyl-7-(4-fluorophenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 7110431) is 5-butylsulfanyl-7-(4-fluorophenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-butylsulfanyl-7-(4-fluorophenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-butylsulfanyl-7-(4-fluorophenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione is CCCCSc1nc(-c2ccc(F)cc2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 5-butylsulfanyl-7-(4-fluorophenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is GVBYVHXCRKGRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O2S/c1-4-5-10-26-16-13-15(22(2)18(25)23(3)17(13)24)20-14(21-16)11-6-8-12(19)9-7-11/h6-9H,4-5,10H2,1-3H3.
What are the key properties of 5-butylsulfanyl-7-(4-fluorophenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
5-butylsulfanyl-7-(4-fluorophenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 374.44 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butylsulfanyl-7-(4-fluorophenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 7110431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).