4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine

C11H17FN4O2S — CID 81046836

IUPAC4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
SMILESCCNc1ncc(F)c(NCC2CCCS2(=O)=O)n1
InChIInChI=1S/C11H17FN4O2S/c1-2-13-11-15-7-9(12)10(16-11)14-6-8-4-3-5-19(8,17)18/h7-8H,2-6H2,1H3,(H2,13,14,15,16)
InChIKeyOUXRUBDDSCIMTA-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.04
Rot. Bonds5

About 4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine

4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine (PubChem CID 81046836) has the molecular formula C11H17FN4O2S and a molecular weight of 288.35 g/mol. Its IUPAC name is 4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
PubChem CID81046836
Molecular FormulaC11H17FN4O2S
Molecular Weight288.35 g/mol
Exact Mass288.11
IUPAC Name4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
SMILESCCNc1ncc(F)c(NCC2CCCS2(=O)=O)n1
InChIInChI=1S/C11H17FN4O2S/c1-2-13-11-15-7-9(12)10(16-11)14-6-8-4-3-5-19(8,17)18/h7-8H,2-6H2,1H3,(H2,13,14,15,16)
InChIKeyOUXRUBDDSCIMTA-UHFFFAOYSA-N
XLogP1.04
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine (CID 81046836) is 4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine is CCNc1ncc(F)c(NCC2CCCS2(=O)=O)n1.
What is the InChIKey of 4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine?
The InChIKey is OUXRUBDDSCIMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FN4O2S/c1-2-13-11-15-7-9(12)10(16-11)14-6-8-4-3-5-19(8,17)18/h7-8H,2-6H2,1H3,(H2,13,14,15,16).
What are the key properties of 4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine?
4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine has a molecular weight of 288.35 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine is sourced from PubChem (CID 81046836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).