4-N-(2,2-dimethylbutyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine

C12H21FN4 — CID 103466679

IUPAC4-N-(2,2-dimethylbutyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
SMILESCCNc1ncc(F)c(NCC(C)(C)CC)n1
InChIInChI=1S/C12H21FN4/c1-5-12(3,4)8-16-10-9(13)7-15-11(17-10)14-6-2/h7H,5-6,8H2,1-4H3,(H2,14,15,16,17)
InChIKeyORSSUWRTJMAXIM-UHFFFAOYSA-N
MW240.33 g/mol
LogP2.90
Rot. Bonds6

About 4-N-(2,2-dimethylbutyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine

4-N-(2,2-dimethylbutyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine (PubChem CID 103466679) has the molecular formula C12H21FN4 and a molecular weight of 240.33 g/mol. Its IUPAC name is 4-N-(2,2-dimethylbutyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2,2-dimethylbutyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
PubChem CID103466679
Molecular FormulaC12H21FN4
Molecular Weight240.33 g/mol
Exact Mass240.18
IUPAC Name4-N-(2,2-dimethylbutyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
SMILESCCNc1ncc(F)c(NCC(C)(C)CC)n1
InChIInChI=1S/C12H21FN4/c1-5-12(3,4)8-16-10-9(13)7-15-11(17-10)14-6-2/h7H,5-6,8H2,1-4H3,(H2,14,15,16,17)
InChIKeyORSSUWRTJMAXIM-UHFFFAOYSA-N
XLogP2.90
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethylpropan-1-ol
CID 115366489
2-N-ethyl-4-N-(3-ethylpentan-3-yl)-5-fluoropyrimidine-2,4-diamine
CID 80840287
1-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]-4-methoxy-2-methylbutan-2-ol
CID 106258036
2-ethyl-2-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]propane-1,3-diol
CID 114011060
4-N-(cyclopentylmethyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
CID 80783715
1-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]-2-methylbutan-2-ol
CID 80842696
4-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]-3,3-dimethylbutan-1-ol
CID 114150361
4-N-(4-tert-butylphenyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
CID 80736680
2-N-ethyl-5-fluoro-4-N-[(1-methylimidazol-2-yl)methyl]pyrimidine-2,4-diamine
CID 80829928
2-ethyl-2-[[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]methyl]butan-1-ol
CID 106258388
1-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]-2-methylpropan-2-ol
CID 80841199
4-N-(4-chlorophenyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
CID 80761361

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,2-dimethylbutyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2,2-dimethylbutyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine (CID 103466679) is 4-N-(2,2-dimethylbutyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2,2-dimethylbutyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2,2-dimethylbutyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine is CCNc1ncc(F)c(NCC(C)(C)CC)n1.
What is the InChIKey of 4-N-(2,2-dimethylbutyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine?
The InChIKey is ORSSUWRTJMAXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21FN4/c1-5-12(3,4)8-16-10-9(13)7-15-11(17-10)14-6-2/h7H,5-6,8H2,1-4H3,(H2,14,15,16,17).
What are the key properties of 4-N-(2,2-dimethylbutyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine?
4-N-(2,2-dimethylbutyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine has a molecular weight of 240.33 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,2-dimethylbutyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine is sourced from PubChem (CID 103466679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).