2-ethyl-2-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]propane-1,3-diol

C11H19FN4O2 — CID 114011060

IUPAC2-ethyl-2-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]propane-1,3-diol
SMILESCCNc1ncc(F)c(NC(CC)(CO)CO)n1
InChIInChI=1S/C11H19FN4O2/c1-3-11(6-17,7-18)16-9-8(12)5-14-10(15-9)13-4-2/h5,17-18H,3-4,6-7H2,1-2H3,(H2,13,14,15,16)
InChIKeyFBDVTYRVOGRRBA-UHFFFAOYSA-N
MW258.30 g/mol
LogP0.59
Rot. Bonds7

About 2-ethyl-2-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]propane-1,3-diol

2-ethyl-2-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]propane-1,3-diol (PubChem CID 114011060) has the molecular formula C11H19FN4O2 and a molecular weight of 258.30 g/mol. Its IUPAC name is 2-ethyl-2-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]propane-1,3-diol.

Molecular Properties

Compound Name2-ethyl-2-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]propane-1,3-diol
PubChem CID114011060
Molecular FormulaC11H19FN4O2
Molecular Weight258.30 g/mol
Exact Mass258.15
IUPAC Name2-ethyl-2-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]propane-1,3-diol
SMILESCCNc1ncc(F)c(NC(CC)(CO)CO)n1
InChIInChI=1S/C11H19FN4O2/c1-3-11(6-17,7-18)16-9-8(12)5-14-10(15-9)13-4-2/h5,17-18H,3-4,6-7H2,1-2H3,(H2,13,14,15,16)
InChIKeyFBDVTYRVOGRRBA-UHFFFAOYSA-N
XLogP0.59
TPSA90.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 50.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-N-ethyl-4-N-(3-ethylpentan-3-yl)-5-fluoropyrimidine-2,4-diamine
CID 80840287
3-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethylpropan-1-ol
CID 115366489
2-[[5-bromo-2-(ethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)propane-1,3-diol
CID 114009560
4-N-(2,2-dimethylbutyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
CID 103466679
2-ethyl-2-[[5-methyl-2-(propylamino)pyrimidin-4-yl]amino]propane-1,3-diol
CID 107868640
1-[[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]methyl]cyclopentan-1-ol
CID 80842338
5-fluoro-4-N-(2-methylbutan-2-yl)-2-N-propylpyrimidine-2,4-diamine
CID 80767954
4-N-(cyclopentylmethyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
CID 80783715
4-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]-3-methylbutan-1-ol
CID 80851152
4-N-(4-tert-butylphenyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
CID 80736680
2-N-ethyl-5-fluoro-4-N-(2-methylcyclohexyl)pyrimidine-2,4-diamine
CID 80777660
3-[[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]methyl]hexan-1-ol
CID 106118528

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]propane-1,3-diol?
The IUPAC name of 2-ethyl-2-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]propane-1,3-diol (CID 114011060) is 2-ethyl-2-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]propane-1,3-diol.
What is the SMILES notation for 2-ethyl-2-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]propane-1,3-diol?
The canonical SMILES for 2-ethyl-2-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]propane-1,3-diol is CCNc1ncc(F)c(NC(CC)(CO)CO)n1.
What is the InChIKey of 2-ethyl-2-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]propane-1,3-diol?
The InChIKey is FBDVTYRVOGRRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19FN4O2/c1-3-11(6-17,7-18)16-9-8(12)5-14-10(15-9)13-4-2/h5,17-18H,3-4,6-7H2,1-2H3,(H2,13,14,15,16).
What are the key properties of 2-ethyl-2-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]propane-1,3-diol?
2-ethyl-2-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]propane-1,3-diol has a molecular weight of 258.30 g/mol, XLogP of 0.59, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]propane-1,3-diol is sourced from PubChem (CID 114011060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).