3-[3-[[5-(hydroxymethyl)pyrimidin-2-yl]-methylamino]propoxy]-2-propyl-6-(2,2,2-trifluoroethanimidoyl)phenol

C20H25F3N4O3 — CID 162583331

IUPAC3-[3-[[5-(hydroxymethyl)pyrimidin-2-yl]-methylamino]propoxy]-2-propyl-6-(2,2,2-trifluoroethanimidoyl)phenol
SMILES[H]/N=C(/c1ccc(OCCCN(C)c2ncc(CO)cn2)c(CCC)c1O)C(F)(F)F
InChIInChI=1S/C20H25F3N4O3/c1-3-5-14-16(7-6-15(17(14)29)18(24)20(21,22)23)30-9-4-8-27(2)19-25-10-13(12-28)11-26-19/h6-7,10-11,24,28-29H,3-5,8-9,12H2,1-2H3/b24-18-
InChIKeyMGPWLVJCCQDJMD-MOHJPFBDSA-N
MW426.44 g/mol
LogP3.46
Rot. Bonds10

About 3-[3-[[5-(hydroxymethyl)pyrimidin-2-yl]-methylamino]propoxy]-2-propyl-6-(2,2,2-trifluoroethanimidoyl)phenol

3-[3-[[5-(hydroxymethyl)pyrimidin-2-yl]-methylamino]propoxy]-2-propyl-6-(2,2,2-trifluoroethanimidoyl)phenol (PubChem CID 162583331) has the molecular formula C20H25F3N4O3 and a molecular weight of 426.44 g/mol. Its IUPAC name is 3-[3-[[5-(hydroxymethyl)pyrimidin-2-yl]-methylamino]propoxy]-2-propyl-6-(2,2,2-trifluoroethanimidoyl)phenol.

Molecular Properties

Compound Name3-[3-[[5-(hydroxymethyl)pyrimidin-2-yl]-methylamino]propoxy]-2-propyl-6-(2,2,2-trifluoroethanimidoyl)phenol
PubChem CID162583331
Molecular FormulaC20H25F3N4O3
Molecular Weight426.44 g/mol
Exact Mass426.19
IUPAC Name3-[3-[[5-(hydroxymethyl)pyrimidin-2-yl]-methylamino]propoxy]-2-propyl-6-(2,2,2-trifluoroethanimidoyl)phenol
SMILES[H]/N=C(/c1ccc(OCCCN(C)c2ncc(CO)cn2)c(CCC)c1O)C(F)(F)F
InChIInChI=1S/C20H25F3N4O3/c1-3-5-14-16(7-6-15(17(14)29)18(24)20(21,22)23)30-9-4-8-27(2)19-25-10-13(12-28)11-26-19/h6-7,10-11,24,28-29H,3-5,8-9,12H2,1-2H3/b24-18-
InChIKeyMGPWLVJCCQDJMD-MOHJPFBDSA-N
XLogP3.46
TPSA102.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]pyrimidine-5-carboxylic acid
CID 143505309
2-[6-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]-3-pyridinyl]acetic acid
CID 143505333
methyl 4-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]benzoate
CID 143505377
ethyl 2-bromo-4-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]benzoate
CID 143505405
2-[1-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl]indol-5-yl]propanenitrile
CID 136612816
1-[4-(3-bromopropoxy)-2-hydroxy-3-propylphenyl]-2,2,2-trifluoroethanone
CID 19876974
5-[methyl-[3-[3-propoxy-2-propyl-4-(3,3,3-trifluoroprop-1-en-2-yl)phenoxy]propyl]amino]-4-(trifluoromethoxy)cyclohepta-1,4,6-triene-1-carbonitrile
CID 143505359
2-[4-[3-(3-hydroxy-4-propanoyl-2-propylphenoxy)propoxy]phenyl]acetic acid
CID 57126920
1,1,3-trimethyl-3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea
CID 11234584
1-(2-hydroxy-4-pentoxy-3-propylphenyl)ethanone thiocyanate
CID 21294042
1-[4-(3,3-dihydroxypropoxy)-2-hydroxy-3-propylphenyl]ethanone
CID 70485136
2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-fluorophenyl]acetic acid
CID 14425686

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[5-(hydroxymethyl)pyrimidin-2-yl]-methylamino]propoxy]-2-propyl-6-(2,2,2-trifluoroethanimidoyl)phenol?
The IUPAC name of 3-[3-[[5-(hydroxymethyl)pyrimidin-2-yl]-methylamino]propoxy]-2-propyl-6-(2,2,2-trifluoroethanimidoyl)phenol (CID 162583331) is 3-[3-[[5-(hydroxymethyl)pyrimidin-2-yl]-methylamino]propoxy]-2-propyl-6-(2,2,2-trifluoroethanimidoyl)phenol.
What is the SMILES notation for 3-[3-[[5-(hydroxymethyl)pyrimidin-2-yl]-methylamino]propoxy]-2-propyl-6-(2,2,2-trifluoroethanimidoyl)phenol?
The canonical SMILES for 3-[3-[[5-(hydroxymethyl)pyrimidin-2-yl]-methylamino]propoxy]-2-propyl-6-(2,2,2-trifluoroethanimidoyl)phenol is [H]/N=C(/c1ccc(OCCCN(C)c2ncc(CO)cn2)c(CCC)c1O)C(F)(F)F.
What is the InChIKey of 3-[3-[[5-(hydroxymethyl)pyrimidin-2-yl]-methylamino]propoxy]-2-propyl-6-(2,2,2-trifluoroethanimidoyl)phenol?
The InChIKey is MGPWLVJCCQDJMD-MOHJPFBDSA-N. The full InChI is InChI=1S/C20H25F3N4O3/c1-3-5-14-16(7-6-15(17(14)29)18(24)20(21,22)23)30-9-4-8-27(2)19-25-10-13(12-28)11-26-19/h6-7,10-11,24,28-29H,3-5,8-9,12H2,1-2H3/b24-18-.
What are the key properties of 3-[3-[[5-(hydroxymethyl)pyrimidin-2-yl]-methylamino]propoxy]-2-propyl-6-(2,2,2-trifluoroethanimidoyl)phenol?
3-[3-[[5-(hydroxymethyl)pyrimidin-2-yl]-methylamino]propoxy]-2-propyl-6-(2,2,2-trifluoroethanimidoyl)phenol has a molecular weight of 426.44 g/mol, XLogP of 3.46, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[5-(hydroxymethyl)pyrimidin-2-yl]-methylamino]propoxy]-2-propyl-6-(2,2,2-trifluoroethanimidoyl)phenol is sourced from PubChem (CID 162583331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).