3-[[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]propane-1,2-diol

C9H13F3N4O2 — CID 106772397

IUPAC3-[[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]propane-1,2-diol
SMILESCNc1cc(NCC(O)CO)nc(C(F)(F)F)n1
InChIInChI=1S/C9H13F3N4O2/c1-13-6-2-7(14-3-5(18)4-17)16-8(15-6)9(10,11)12/h2,5,17-18H,3-4H2,1H3,(H2,13,14,15,16)
InChIKeyIZHMNOKGUFEASM-UHFFFAOYSA-N
MW266.22 g/mol
LogP0.30
Rot. Bonds5

About 3-[[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]propane-1,2-diol

3-[[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]propane-1,2-diol (PubChem CID 106772397) has the molecular formula C9H13F3N4O2 and a molecular weight of 266.22 g/mol. Its IUPAC name is 3-[[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]propane-1,2-diol.

Molecular Properties

Compound Name3-[[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]propane-1,2-diol
PubChem CID106772397
Molecular FormulaC9H13F3N4O2
Molecular Weight266.22 g/mol
Exact Mass266.10
IUPAC Name3-[[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]propane-1,2-diol
SMILESCNc1cc(NCC(O)CO)nc(C(F)(F)F)n1
InChIInChI=1S/C9H13F3N4O2/c1-13-6-2-7(14-3-5(18)4-17)16-8(15-6)9(10,11)12/h2,5,17-18H,3-4H2,1H3,(H2,13,14,15,16)
InChIKeyIZHMNOKGUFEASM-UHFFFAOYSA-N
XLogP0.30
TPSA90.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.22
LogP ≤ 50.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[2-methyl-6-(methylamino)pyrimidin-4-yl]amino]propane-1,2-diol
CID 80851001
3-[[[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pentan-1-ol
CID 106772537
1-[[2-tert-butyl-6-(methylamino)pyrimidin-4-yl]amino]propan-2-ol
CID 80967240
1-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]pentan-2-ol
CID 106773146
4-N-(2-ethoxypropyl)-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106773034
6-N-methyl-4-N-(2,2,3,3-tetrafluoropropyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106296239
3-[[6-amino-4-(trifluoromethyl)-2-pyridinyl]amino]propane-1,2-diol
CID 102718825
N-methyl-3-[[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]propanamide
CID 106771575
6-N-methyl-4-N-octyl-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106772673
[2-[[[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclopentyl]methanol
CID 106772357
1-[[2-tert-butyl-6-(methylamino)pyrimidin-4-yl]amino]-3-ethylpentan-2-ol
CID 106288889
1-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]-3-methylbutan-2-ol
CID 106773118

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]propane-1,2-diol?
The IUPAC name of 3-[[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]propane-1,2-diol (CID 106772397) is 3-[[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]propane-1,2-diol.
What is the SMILES notation for 3-[[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]propane-1,2-diol?
The canonical SMILES for 3-[[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]propane-1,2-diol is CNc1cc(NCC(O)CO)nc(C(F)(F)F)n1.
What is the InChIKey of 3-[[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]propane-1,2-diol?
The InChIKey is IZHMNOKGUFEASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O2/c1-13-6-2-7(14-3-5(18)4-17)16-8(15-6)9(10,11)12/h2,5,17-18H,3-4H2,1H3,(H2,13,14,15,16).
What are the key properties of 3-[[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]propane-1,2-diol?
3-[[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]propane-1,2-diol has a molecular weight of 266.22 g/mol, XLogP of 0.30, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]propane-1,2-diol is sourced from PubChem (CID 106772397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).