2-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]pyrimidine-5-carboxylic acid

C20H23F3N4O4 — CID 143505309

IUPAC2-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]pyrimidine-5-carboxylic acid
SMILES[H]/N=C(/c1ccc(OCCCN(C)c2ncc(C(=O)O)cn2)c(CCC)c1O)C(F)(F)F
InChIInChI=1S/C20H23F3N4O4/c1-3-5-13-15(7-6-14(16(13)28)17(24)20(21,22)23)31-9-4-8-27(2)19-25-10-12(11-26-19)18(29)30/h6-7,10-11,24,28H,3-5,8-9H2,1-2H3,(H,29,30)/b24-17-
InChIKeyHHNOPAYDPZHHDN-ULJHMMPZSA-N
MW440.42 g/mol
LogP3.67
Rot. Bonds10

About 2-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]pyrimidine-5-carboxylic acid

2-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]pyrimidine-5-carboxylic acid (PubChem CID 143505309) has the molecular formula C20H23F3N4O4 and a molecular weight of 440.42 g/mol. Its IUPAC name is 2-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]pyrimidine-5-carboxylic acid
PubChem CID143505309
Molecular FormulaC20H23F3N4O4
Molecular Weight440.42 g/mol
Exact Mass440.17
IUPAC Name2-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]pyrimidine-5-carboxylic acid
SMILES[H]/N=C(/c1ccc(OCCCN(C)c2ncc(C(=O)O)cn2)c(CCC)c1O)C(F)(F)F
InChIInChI=1S/C20H23F3N4O4/c1-3-5-13-15(7-6-14(16(13)28)17(24)20(21,22)23)31-9-4-8-27(2)19-25-10-12(11-26-19)18(29)30/h6-7,10-11,24,28H,3-5,8-9H2,1-2H3,(H,29,30)/b24-17-
InChIKeyHHNOPAYDPZHHDN-ULJHMMPZSA-N
XLogP3.67
TPSA119.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 53.67
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

3-[3-[[5-(hydroxymethyl)pyrimidin-2-yl]-methylamino]propoxy]-2-propyl-6-(2,2,2-trifluoroethanimidoyl)phenol
CID 162583331
methyl 4-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]benzoate
CID 143505377
2-[6-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]-3-pyridinyl]acetic acid
CID 143505333
ethyl 2-bromo-4-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]benzoate
CID 143505405
1-[4-(3-bromopropoxy)-2-hydroxy-3-propylphenyl]-2,2,2-trifluoroethanone
CID 19876974
2-[butyl(methyl)amino]pyrimidine-5-carboxylic acid
CID 82283844
2-[1-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl]indol-5-yl]propanenitrile
CID 136612816
2-hydroxy-4-[3-(4-oxalophenoxy)propoxy]-3-propylbenzoic acid
CID 19004486
4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxy-3-prop-2-enylbenzoic acid
CID 13019340
5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-2,1-benzoxazol-6-yl]oxy]propyl]amino]pyrazine-2-carboxylic acid
CID 69405284
2-[4-[3-(3-hydroxy-4-propanoyl-2-propylphenoxy)propoxy]phenyl]acetic acid
CID 57126920
3-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]benzoic acid
CID 10288584

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]pyrimidine-5-carboxylic acid (CID 143505309) is 2-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]pyrimidine-5-carboxylic acid is [H]/N=C(/c1ccc(OCCCN(C)c2ncc(C(=O)O)cn2)c(CCC)c1O)C(F)(F)F.
What is the InChIKey of 2-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]pyrimidine-5-carboxylic acid?
The InChIKey is HHNOPAYDPZHHDN-ULJHMMPZSA-N. The full InChI is InChI=1S/C20H23F3N4O4/c1-3-5-13-15(7-6-14(16(13)28)17(24)20(21,22)23)31-9-4-8-27(2)19-25-10-12(11-26-19)18(29)30/h6-7,10-11,24,28H,3-5,8-9H2,1-2H3,(H,29,30)/b24-17-.
What are the key properties of 2-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]pyrimidine-5-carboxylic acid?
2-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]pyrimidine-5-carboxylic acid has a molecular weight of 440.42 g/mol, XLogP of 3.67, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 143505309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).