[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidin-5-yl]methanol

C20H23F3N4O3 — CID 58688826

IUPAC[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidin-5-yl]methanol
SMILESCCCc1c(OCCCN(C)c2ncc(CO)cn2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C20H23F3N4O3/c1-3-5-14-16(7-6-15-17(14)30-26-18(15)20(21,22)23)29-9-4-8-27(2)19-24-10-13(12-28)11-25-19/h6-7,10-11,28H,3-5,8-9,12H2,1-2H3
InChIKeyCUORRIYCDVFKJW-UHFFFAOYSA-N
MW424.42 g/mol
LogP3.99
Rot. Bonds9

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

[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidin-5-yl]methanol (PubChem CID 58688826) has the molecular formula C20H23F3N4O3 and a molecular weight of 424.42 g/mol. Its IUPAC name is [2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidin-5-yl]methanol.

Molecular Properties

Compound Name[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidin-5-yl]methanol
PubChem CID58688826
Molecular FormulaC20H23F3N4O3
Molecular Weight424.42 g/mol
Exact Mass424.17
IUPAC Name[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidin-5-yl]methanol
SMILESCCCc1c(OCCCN(C)c2ncc(CO)cn2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C20H23F3N4O3/c1-3-5-14-16(7-6-15-17(14)30-26-18(15)20(21,22)23)29-9-4-8-27(2)19-24-10-13(12-28)11-25-19/h6-7,10-11,28H,3-5,8-9,12H2,1-2H3
InChIKeyCUORRIYCDVFKJW-UHFFFAOYSA-N
XLogP3.99
TPSA84.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 53.99
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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Related Compounds

2-(5-(Methyl(3-(7-propyl-3-(trifluoromethyl)benzo[d]isoxazol-6-yloxy)propyl)amino)pyrazin-2-yl)acetic acid
CID 11503359
2-(2-(Methyl(3-(7-propyl-3-(trifluoromethyl)benzo[d]isoxazol-6-yloxy)propyl)amino)pyrimidin-5-yl)acetic acid
CID 11576047
2-(6-(Methyl(3-(7-propyl-3-(trifluoromethyl)benzo[d]isoxazol-6-yloxy)propyl)amino)pyridin-3-yl)acetic acid
CID 11619338
4-[[5-[5-(Difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]methoxy]-3-methyl-1,2-benzoxazole
CID 169290202
6-[[5-[5-(Difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]methoxy]-3-methyl-1,2-benzoxazole
CID 169290341
3-[3-[[7-Propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1-pyrimidin-2-yl-1,3-diazinane-2,4-dione
CID 10005243
N-Methyl-N-(4-pyridyl) 4-{[7-propyl-3-(trifluromethyl)-1,2-benzisoxazol-6-yl]oxy}butyramide
CID 10216509
3-[3-[[7-Propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1-pyrimidin-5-yl-1,3-diazinane-2,4-dione
CID 10254435
3-[3-[[7-Propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1-pyridin-2-yl-1,3-diazinane-2,4-dione
CID 10480097
n'-(2-Pyridyl)-n-methyl-n-(3-{[7-propyl-3-(trifluoromethyl)-1,2-benzisoxazol-6-yl]oxy}propyl)urea
CID 11201408
N'-(2-pyrimidinyl)-N-methyl-N-(3-{[7-propyl-3-(trifluoromethyl)-1,2-benzisoxazol-6-yl]oxy}propyl)urea
CID 11235951
N'-(4-pyrimidinyl)-N-methyl-N-(3-{[7-propyl-3-(trifluoromethyl)-1,2-benzisoxazol-6-yl]oxy}propyl)urea
CID 11282026

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidin-5-yl]methanol?
The IUPAC name of [2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidin-5-yl]methanol (CID 58688826) is [2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidin-5-yl]methanol.
What is the SMILES notation for [2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidin-5-yl]methanol?
The canonical SMILES for [2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidin-5-yl]methanol is CCCc1c(OCCCN(C)c2ncc(CO)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]pyrimidin-5-yl]methanol?
The InChIKey is CUORRIYCDVFKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O3/c1-3-5-14-16(7-6-15-17(14)30-26-18(15)20(21,22)23)29-9-4-8-27(2)19-24-10-13(12-28)11-25-19/h6-7,10-11,28H,3-5,8-9,12H2,1-2H3.
What are the key properties of [2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidin-5-yl]methanol?
[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidin-5-yl]methanol has a molecular weight of 424.42 g/mol, XLogP of 3.99, 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]pyrimidin-5-yl]methanol is sourced from PubChem (CID 58688826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).