4-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-5-fluoro-4-N-methylpyrimidine-2,4-diamine

C11H17FN4O2S — CID 80789712

IUPAC4-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-5-fluoro-4-N-methylpyrimidine-2,4-diamine
SMILESCCNc1ncc(F)c(N(C)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C11H17FN4O2S/c1-3-13-11-14-6-9(12)10(15-11)16(2)8-4-5-19(17,18)7-8/h6,8H,3-5,7H2,1-2H3,(H,13,14,15)
InChIKeyXSJOLPXUWPALFQ-UHFFFAOYSA-N
MW288.35 g/mol
LogP0.67
Rot. Bonds4

About 4-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-5-fluoro-4-N-methylpyrimidine-2,4-diamine

4-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-5-fluoro-4-N-methylpyrimidine-2,4-diamine (PubChem CID 80789712) has the molecular formula C11H17FN4O2S and a molecular weight of 288.35 g/mol. Its IUPAC name is 4-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-5-fluoro-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-5-fluoro-4-N-methylpyrimidine-2,4-diamine
PubChem CID80789712
Molecular FormulaC11H17FN4O2S
Molecular Weight288.35 g/mol
Exact Mass288.11
IUPAC Name4-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-5-fluoro-4-N-methylpyrimidine-2,4-diamine
SMILESCCNc1ncc(F)c(N(C)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C11H17FN4O2S/c1-3-13-11-14-6-9(12)10(15-11)16(2)8-4-5-19(17,18)7-8/h6,8H,3-5,7H2,1-2H3,(H,13,14,15)
InChIKeyXSJOLPXUWPALFQ-UHFFFAOYSA-N
XLogP0.67
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-5-fluoro-4-N-methylpyrimidine-2,4-diamine with MolForge

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Related Compounds

5-(isopropylsulfonyl)-2-tetrahydro-1H-pyrrol-1-ylpyrimidin-4-amine
CID 2819755
4-[(4aR*,7aS*)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N-ethyl-N-methylpyrimidin-2-amine
CID 70740748
N-{4-[(4aR*,7aS*)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]pyrimidin-2-yl}-N,N',N'-trimethylpropane-1,3-diamine
CID 70773247
N~2~-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-N~4~,N~4~,5-trimethylpyrimidine-2,4-diamine
CID 50955867
N-(1,1-dioxidotetrahydro-3-thienyl)-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
CID 50958997
N~2~-[2-(cyclohexylthio)ethyl]-5-fluoro-N~4~,N~4~-dimethylpyrimidine-2,4-diamine
CID 72845303
5-bromo-2-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-2,4-diamine
CID 86802893
5-bromo-4-N-methyl-2-N-(2-methylsulfonylethyl)pyrimidine-2,4-diamine
CID 91650182
5-fluoro-4-N,4-N-dimethyl-2-N-[2-[(2R)-1-methylsulfonylpiperidin-2-yl]ethyl]pyrimidine-2,4-diamine
CID 97130364
5-bromo-2-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-4-N-methylpyrimidine-2,4-diamine
CID 99634454
N-[3-[[4-(2,2-difluoroethylamino)-5-fluoropyrimidin-2-yl]amino]propyl]ethanesulfonamide
CID 132312827
4-[(4aR*,7aS*)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N,N-dimethylpyrimidin-2-amine
CID 133126299

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-5-fluoro-4-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-5-fluoro-4-N-methylpyrimidine-2,4-diamine (CID 80789712) is 4-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-5-fluoro-4-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-5-fluoro-4-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-5-fluoro-4-N-methylpyrimidine-2,4-diamine is CCNc1ncc(F)c(N(C)C2CCS(=O)(=O)C2)n1.
What is the InChIKey of 4-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-5-fluoro-4-N-methylpyrimidine-2,4-diamine?
The InChIKey is XSJOLPXUWPALFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FN4O2S/c1-3-13-11-14-6-9(12)10(15-11)16(2)8-4-5-19(17,18)7-8/h6,8H,3-5,7H2,1-2H3,(H,13,14,15).
What are the key properties of 4-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-5-fluoro-4-N-methylpyrimidine-2,4-diamine?
4-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-5-fluoro-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 288.35 g/mol, XLogP of 0.67, 4 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)-2-N-ethyl-5-fluoro-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 80789712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).