4-amino-1-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]butane-1,2-diol

C9H13F3N4O2 — CID 171881977

IUPAC4-amino-1-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]butane-1,2-diol
SMILESNCCC(O)C(O)c1cnc(N)nc1C(F)(F)F
InChIInChI=1S/C9H13F3N4O2/c10-9(11,12)7-4(3-15-8(14)16-7)6(18)5(17)1-2-13/h3,5-6,17-18H,1-2,13H2,(H2,14,15,16)
InChIKeyBGOFYHPWDNSYGX-UHFFFAOYSA-N
MW266.22 g/mol
LogP-0.18
Rot. Bonds4

About 4-amino-1-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]butane-1,2-diol

4-amino-1-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]butane-1,2-diol (PubChem CID 171881977) has the molecular formula C9H13F3N4O2 and a molecular weight of 266.22 g/mol. Its IUPAC name is 4-amino-1-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]butane-1,2-diol.

Molecular Properties

Compound Name4-amino-1-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]butane-1,2-diol
PubChem CID171881977
Molecular FormulaC9H13F3N4O2
Molecular Weight266.22 g/mol
Exact Mass266.10
IUPAC Name4-amino-1-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]butane-1,2-diol
SMILESNCCC(O)C(O)c1cnc(N)nc1C(F)(F)F
InChIInChI=1S/C9H13F3N4O2/c10-9(11,12)7-4(3-15-8(14)16-7)6(18)5(17)1-2-13/h3,5-6,17-18H,1-2,13H2,(H2,14,15,16)
InChIKeyBGOFYHPWDNSYGX-UHFFFAOYSA-N
XLogP-0.18
TPSA118.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.22
LogP ≤ 5-0.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]butane-1,2,4-triol
CID 171873020
4-amino-1-(2-amino-4-methylpyrimidin-5-yl)butane-1,2-diol
CID 171881061
4-amino-1-[4-amino-2-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171881913
4-amino-1-(4-amino-2,5-difluorophenyl)butane-1,2-diol
CID 171881337
1-(2-amino-4-chloropyrimidin-5-yl)-4-sulfanylbutane-1,2-diol
CID 171873895
4-amino-1-(3-amino-5-fluoro-2-pyridinyl)butane-1,2-diol
CID 171880903
[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]boronic acid
CID 71463633
4-amino-1-(5-bromo-2-chloro-3-pyridinyl)butane-1,2-diol
CID 171882359
4-(4-amino-1,2-dihydroxybutyl)-3-(trifluoromethyl)benzonitrile
CID 171882163
4-amino-1-(3-methyl-4-pyridinyl)butane-1,2-diol
CID 171880754
3-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]prop-2-yn-1-ol
CID 169485542
3-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]propan-1-ol
CID 10704193

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]butane-1,2-diol?
The IUPAC name of 4-amino-1-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]butane-1,2-diol (CID 171881977) is 4-amino-1-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]butane-1,2-diol.
What is the SMILES notation for 4-amino-1-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]butane-1,2-diol?
The canonical SMILES for 4-amino-1-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]butane-1,2-diol is NCCC(O)C(O)c1cnc(N)nc1C(F)(F)F.
What is the InChIKey of 4-amino-1-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]butane-1,2-diol?
The InChIKey is BGOFYHPWDNSYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O2/c10-9(11,12)7-4(3-15-8(14)16-7)6(18)5(17)1-2-13/h3,5-6,17-18H,1-2,13H2,(H2,14,15,16).
What are the key properties of 4-amino-1-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]butane-1,2-diol?
4-amino-1-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]butane-1,2-diol has a molecular weight of 266.22 g/mol, XLogP of -0.18, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]butane-1,2-diol is sourced from PubChem (CID 171881977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).