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

C21H22F3N5O2 — CID 71176273

IUPAC2-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidin-5-yl]acetonitrile
SMILESCCCc1c(OCCCN(C)c2ncc(CC#N)cn2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C21H22F3N5O2/c1-3-5-15-17(7-6-16-18(15)31-28-19(16)21(22,23)24)30-11-4-10-29(2)20-26-12-14(8-9-25)13-27-20/h6-7,12-13H,3-5,8,10-11H2,1-2H3
InChIKeyBMIZKMNMBYFNBZ-UHFFFAOYSA-N
MW433.43 g/mol
LogP4.56
Rot. Bonds9

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

2-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidin-5-yl]acetonitrile (PubChem CID 71176273) has the molecular formula C21H22F3N5O2 and a molecular weight of 433.43 g/mol. Its IUPAC name is 2-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidin-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidin-5-yl]acetonitrile
PubChem CID71176273
Molecular FormulaC21H22F3N5O2
Molecular Weight433.43 g/mol
Exact Mass433.17
IUPAC Name2-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidin-5-yl]acetonitrile
SMILESCCCc1c(OCCCN(C)c2ncc(CC#N)cn2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C21H22F3N5O2/c1-3-5-15-17(7-6-16-18(15)31-28-19(16)21(22,23)24)30-11-4-10-29(2)20-26-12-14(8-9-25)13-27-20/h6-7,12-13H,3-5,8,10-11H2,1-2H3
InChIKeyBMIZKMNMBYFNBZ-UHFFFAOYSA-N
XLogP4.56
TPSA88.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidin-5-yl]acetonitrile?
The IUPAC name of 2-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidin-5-yl]acetonitrile (CID 71176273) is 2-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidin-5-yl]acetonitrile.
What is the SMILES notation for 2-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidin-5-yl]acetonitrile?
The canonical SMILES for 2-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidin-5-yl]acetonitrile is CCCc1c(OCCCN(C)c2ncc(CC#N)cn2)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of 2-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidin-5-yl]acetonitrile?
The InChIKey is BMIZKMNMBYFNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O2/c1-3-5-15-17(7-6-16-18(15)31-28-19(16)21(22,23)24)30-11-4-10-29(2)20-26-12-14(8-9-25)13-27-20/h6-7,12-13H,3-5,8,10-11H2,1-2H3.
What are the key properties of 2-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidin-5-yl]acetonitrile?
2-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidin-5-yl]acetonitrile has a molecular weight of 433.43 g/mol, XLogP of 4.56, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidin-5-yl]acetonitrile is sourced from PubChem (CID 71176273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).