4-N-(1,1-dioxothiolan-3-yl)-5-fluoro-4-N-methyl-2-N-propylpyrimidine-2,4-diamine

C12H19FN4O2S — CID 80789506

IUPAC4-N-(1,1-dioxothiolan-3-yl)-5-fluoro-4-N-methyl-2-N-propylpyrimidine-2,4-diamine
SMILESCCCNc1ncc(F)c(N(C)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C12H19FN4O2S/c1-3-5-14-12-15-7-10(13)11(16-12)17(2)9-4-6-20(18,19)8-9/h7,9H,3-6,8H2,1-2H3,(H,14,15,16)
InChIKeyOCSNYMBJBZOHAN-UHFFFAOYSA-N
MW302.38 g/mol
LogP1.06
Rot. Bonds5

About 4-N-(1,1-dioxothiolan-3-yl)-5-fluoro-4-N-methyl-2-N-propylpyrimidine-2,4-diamine

4-N-(1,1-dioxothiolan-3-yl)-5-fluoro-4-N-methyl-2-N-propylpyrimidine-2,4-diamine (PubChem CID 80789506) has the molecular formula C12H19FN4O2S and a molecular weight of 302.38 g/mol. Its IUPAC name is 4-N-(1,1-dioxothiolan-3-yl)-5-fluoro-4-N-methyl-2-N-propylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,1-dioxothiolan-3-yl)-5-fluoro-4-N-methyl-2-N-propylpyrimidine-2,4-diamine
PubChem CID80789506
Molecular FormulaC12H19FN4O2S
Molecular Weight302.38 g/mol
Exact Mass302.12
IUPAC Name4-N-(1,1-dioxothiolan-3-yl)-5-fluoro-4-N-methyl-2-N-propylpyrimidine-2,4-diamine
SMILESCCCNc1ncc(F)c(N(C)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C12H19FN4O2S/c1-3-5-14-12-15-7-10(13)11(16-12)17(2)9-4-6-20(18,19)8-9/h7,9H,3-6,8H2,1-2H3,(H,14,15,16)
InChIKeyOCSNYMBJBZOHAN-UHFFFAOYSA-N
XLogP1.06
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-5-fluoro-4-N-methyl-2-N-propylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-5-fluoro-4-N-methyl-2-N-propylpyrimidine-2,4-diamine (CID 80789506) is 4-N-(1,1-dioxothiolan-3-yl)-5-fluoro-4-N-methyl-2-N-propylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,1-dioxothiolan-3-yl)-5-fluoro-4-N-methyl-2-N-propylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,1-dioxothiolan-3-yl)-5-fluoro-4-N-methyl-2-N-propylpyrimidine-2,4-diamine is CCCNc1ncc(F)c(N(C)C2CCS(=O)(=O)C2)n1.
What is the InChIKey of 4-N-(1,1-dioxothiolan-3-yl)-5-fluoro-4-N-methyl-2-N-propylpyrimidine-2,4-diamine?
The InChIKey is OCSNYMBJBZOHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN4O2S/c1-3-5-14-12-15-7-10(13)11(16-12)17(2)9-4-6-20(18,19)8-9/h7,9H,3-6,8H2,1-2H3,(H,14,15,16).
What are the key properties of 4-N-(1,1-dioxothiolan-3-yl)-5-fluoro-4-N-methyl-2-N-propylpyrimidine-2,4-diamine?
4-N-(1,1-dioxothiolan-3-yl)-5-fluoro-4-N-methyl-2-N-propylpyrimidine-2,4-diamine has a molecular weight of 302.38 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,1-dioxothiolan-3-yl)-5-fluoro-4-N-methyl-2-N-propylpyrimidine-2,4-diamine is sourced from PubChem (CID 80789506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).