2-[[5-bromo-6-(ethylamino)pyrimidin-4-yl]amino]-2-ethylpropane-1,3-diol

C11H19BrN4O2 — CID 114072897

IUPAC2-[[5-bromo-6-(ethylamino)pyrimidin-4-yl]amino]-2-ethylpropane-1,3-diol
SMILESCCNc1ncnc(NC(CC)(CO)CO)c1Br
InChIInChI=1S/C11H19BrN4O2/c1-3-11(5-17,6-18)16-10-8(12)9(13-4-2)14-7-15-10/h7,17-18H,3-6H2,1-2H3,(H2,13,14,15,16)
InChIKeyQZHAJQKVQJEPKO-UHFFFAOYSA-N
MW319.20 g/mol
LogP1.22
Rot. Bonds7

About 2-[[5-bromo-6-(ethylamino)pyrimidin-4-yl]amino]-2-ethylpropane-1,3-diol

2-[[5-bromo-6-(ethylamino)pyrimidin-4-yl]amino]-2-ethylpropane-1,3-diol (PubChem CID 114072897) has the molecular formula C11H19BrN4O2 and a molecular weight of 319.20 g/mol. Its IUPAC name is 2-[[5-bromo-6-(ethylamino)pyrimidin-4-yl]amino]-2-ethylpropane-1,3-diol.

Molecular Properties

Compound Name2-[[5-bromo-6-(ethylamino)pyrimidin-4-yl]amino]-2-ethylpropane-1,3-diol
PubChem CID114072897
Molecular FormulaC11H19BrN4O2
Molecular Weight319.20 g/mol
Exact Mass318.07
IUPAC Name2-[[5-bromo-6-(ethylamino)pyrimidin-4-yl]amino]-2-ethylpropane-1,3-diol
SMILESCCNc1ncnc(NC(CC)(CO)CO)c1Br
InChIInChI=1S/C11H19BrN4O2/c1-3-11(5-17,6-18)16-10-8(12)9(13-4-2)14-7-15-10/h7,17-18H,3-6H2,1-2H3,(H2,13,14,15,16)
InChIKeyQZHAJQKVQJEPKO-UHFFFAOYSA-N
XLogP1.22
TPSA90.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.20
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-ethyl-2-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]butan-1-ol
CID 80832997
2-[[6-(ethylamino)-5-methoxypyrimidin-4-yl]amino]-2-(hydroxymethyl)propane-1,3-diol
CID 107855567
2-[(5-amino-6-chloropyrimidin-4-yl)amino]-2-ethylpropane-1,3-diol
CID 107864514
2-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]-2-(hydroxymethyl)propane-1,3-diol
CID 107855728
5-bromo-N,6-diethylpyrimidin-4-amine
CID 66298468
2-[(3-bromo-5-methyl-2-pyridinyl)amino]-2-ethylpropane-1,3-diol
CID 107866243
3-[[5-bromo-6-(ethylamino)pyrimidin-4-yl]amino]-N,2,2-trimethylpropanamide
CID 106280673
2-ethyl-2-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]propane-1,3-diol
CID 114011060
2-[3-[[5-bromo-6-(ethylamino)pyrimidin-4-yl]amino]propoxy]ethanol
CID 114172031
2-ethyl-2-(thieno[2,3-d]pyrimidin-4-ylamino)propane-1,3-diol
CID 103738500
2-[[3,5-dichloro-6-(ethylamino)-2-pyridinyl]amino]-2-ethylbutan-1-ol
CID 102757921
2-[[5-bromo-2-(ethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)propane-1,3-diol
CID 114009560

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-6-(ethylamino)pyrimidin-4-yl]amino]-2-ethylpropane-1,3-diol?
The IUPAC name of 2-[[5-bromo-6-(ethylamino)pyrimidin-4-yl]amino]-2-ethylpropane-1,3-diol (CID 114072897) is 2-[[5-bromo-6-(ethylamino)pyrimidin-4-yl]amino]-2-ethylpropane-1,3-diol.
What is the SMILES notation for 2-[[5-bromo-6-(ethylamino)pyrimidin-4-yl]amino]-2-ethylpropane-1,3-diol?
The canonical SMILES for 2-[[5-bromo-6-(ethylamino)pyrimidin-4-yl]amino]-2-ethylpropane-1,3-diol is CCNc1ncnc(NC(CC)(CO)CO)c1Br.
What is the InChIKey of 2-[[5-bromo-6-(ethylamino)pyrimidin-4-yl]amino]-2-ethylpropane-1,3-diol?
The InChIKey is QZHAJQKVQJEPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrN4O2/c1-3-11(5-17,6-18)16-10-8(12)9(13-4-2)14-7-15-10/h7,17-18H,3-6H2,1-2H3,(H2,13,14,15,16).
What are the key properties of 2-[[5-bromo-6-(ethylamino)pyrimidin-4-yl]amino]-2-ethylpropane-1,3-diol?
2-[[5-bromo-6-(ethylamino)pyrimidin-4-yl]amino]-2-ethylpropane-1,3-diol has a molecular weight of 319.20 g/mol, XLogP of 1.22, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-6-(ethylamino)pyrimidin-4-yl]amino]-2-ethylpropane-1,3-diol is sourced from PubChem (CID 114072897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).