5-[1,2-dihydroxy-3-(methylamino)propyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one

C9H12F3N3O3 — CID 171858584

IUPAC5-[1,2-dihydroxy-3-(methylamino)propyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCNCC(O)C(O)c1c(C(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C9H12F3N3O3/c1-13-2-4(16)6(17)5-7(9(10,11)12)14-3-15-8(5)18/h3-4,6,13,16-17H,2H2,1H3,(H,14,15,18)
InChIKeyDJMPHHDFPNBKMD-UHFFFAOYSA-N
MW267.21 g/mol
LogP-0.60
Rot. Bonds4

About 5-[1,2-dihydroxy-3-(methylamino)propyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one

5-[1,2-dihydroxy-3-(methylamino)propyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 171858584) has the molecular formula C9H12F3N3O3 and a molecular weight of 267.21 g/mol. Its IUPAC name is 5-[1,2-dihydroxy-3-(methylamino)propyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[1,2-dihydroxy-3-(methylamino)propyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID171858584
Molecular FormulaC9H12F3N3O3
Molecular Weight267.21 g/mol
Exact Mass267.08
IUPAC Name5-[1,2-dihydroxy-3-(methylamino)propyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCNCC(O)C(O)c1c(C(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C9H12F3N3O3/c1-13-2-4(16)6(17)5-7(9(10,11)12)14-3-15-8(5)18/h3-4,6,13,16-17H,2H2,1H3,(H,14,15,18)
InChIKeyDJMPHHDFPNBKMD-UHFFFAOYSA-N
XLogP-0.60
TPSA98.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.21
LogP ≤ 5-0.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

5-(1,2-dihydroxy-3-sulfanylpropyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 170820519
5-[1,2-dihydroxy-3-(methylamino)propyl]-1H-pyrimidin-6-one
CID 171857429
2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]acetic acid
CID 136758159
5-acetyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 135850586
3-(methylamino)-1-(2-methyl-1H-imidazol-5-yl)propane-1,2-diol
CID 171857381
3-(methylamino)-1-(5-nitro-1H-imidazol-4-yl)propane-1,2-diol
CID 171857766
5-chloro-4-(2-hydroxybutylamino)-1H-pyrimidin-6-one
CID 136977253
5-[1,2-dihydroxy-3-(methylamino)propyl]-1H-pyrimidine-2,4-dione
CID 171857639
1-(1H-benzimidazol-4-yl)-3-(methylamino)propane-1,2-diol
CID 171858106
1-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-3-(methylamino)propane-1,2-diol
CID 171858601
5-chloro-4-(2-hydroxypropylamino)-1H-pyrimidin-6-one
CID 136973947
5-(1,2-dihydroxy-4-sulfanylbutyl)-4-hydroxy-1H-pyrimidin-6-one
CID 171873778

Frequently Asked Questions

What is the IUPAC name of 5-[1,2-dihydroxy-3-(methylamino)propyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-[1,2-dihydroxy-3-(methylamino)propyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 171858584) is 5-[1,2-dihydroxy-3-(methylamino)propyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[1,2-dihydroxy-3-(methylamino)propyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-[1,2-dihydroxy-3-(methylamino)propyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is CNCC(O)C(O)c1c(C(F)(F)F)nc[nH]c1=O.
What is the InChIKey of 5-[1,2-dihydroxy-3-(methylamino)propyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is DJMPHHDFPNBKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O3/c1-13-2-4(16)6(17)5-7(9(10,11)12)14-3-15-8(5)18/h3-4,6,13,16-17H,2H2,1H3,(H,14,15,18).
What are the key properties of 5-[1,2-dihydroxy-3-(methylamino)propyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
5-[1,2-dihydroxy-3-(methylamino)propyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 267.21 g/mol, XLogP of -0.60, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,2-dihydroxy-3-(methylamino)propyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 171858584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).