2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylic acid

C20H21F3N4O4 — CID 11619013

IUPAC2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylic acid
SMILESCCCc1c(OCCCN(C)c2ncc(C(=O)O)cn2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C20H21F3N4O4/c1-3-5-13-15(7-6-14-16(13)31-26-17(14)20(21,22)23)30-9-4-8-27(2)19-24-10-12(11-25-19)18(28)29/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,28,29)
InChIKeyKCLRRRGGKIMBKG-UHFFFAOYSA-N
MW438.41 g/mol
LogP4.19
Rot. Bonds9

About 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylic acid

2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylic acid (PubChem CID 11619013) has the molecular formula C20H21F3N4O4 and a molecular weight of 438.41 g/mol. Its IUPAC name is 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylic acid
PubChem CID11619013
Molecular FormulaC20H21F3N4O4
Molecular Weight438.41 g/mol
Exact Mass438.15
IUPAC Name2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylic acid
SMILESCCCc1c(OCCCN(C)c2ncc(C(=O)O)cn2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C20H21F3N4O4/c1-3-5-13-15(7-6-14-16(13)31-26-17(14)20(21,22)23)30-9-4-8-27(2)19-24-10-12(11-25-19)18(28)29/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,28,29)
InChIKeyKCLRRRGGKIMBKG-UHFFFAOYSA-N
XLogP4.19
TPSA101.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylic acid (CID 11619013) is 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylic acid is CCCc1c(OCCCN(C)c2ncc(C(=O)O)cn2)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylic acid?
The InChIKey is KCLRRRGGKIMBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O4/c1-3-5-13-15(7-6-14-16(13)31-26-17(14)20(21,22)23)30-9-4-8-27(2)19-24-10-12(11-25-19)18(28)29/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,28,29).
What are the key properties of 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylic acid?
2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylic acid has a molecular weight of 438.41 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 11619013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).