2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine

C16H22F3N7O — CID 109432369

IUPAC2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)NCCNc1nccc(C(F)(F)F)n1
InChIInChI=1S/C16H22F3N7O/c1-4-20-14(24-9-13-25-10(2)11(3)27-13)22-7-8-23-15-21-6-5-12(26-15)16(17,18)19/h5-6H,4,7-9H2,1-3H3,(H2,20,22,24)(H,21,23,26)
InChIKeyHMKOAOYATLGDOY-UHFFFAOYSA-N
MW385.39 g/mol
LogP2.27
Rot. Bonds7

About 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine

2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine (PubChem CID 109432369) has the molecular formula C16H22F3N7O and a molecular weight of 385.39 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
PubChem CID109432369
Molecular FormulaC16H22F3N7O
Molecular Weight385.39 g/mol
Exact Mass385.18
IUPAC Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)NCCNc1nccc(C(F)(F)F)n1
InChIInChI=1S/C16H22F3N7O/c1-4-20-14(24-9-13-25-10(2)11(3)27-13)22-7-8-23-15-21-6-5-12(26-15)16(17,18)19/h5-6H,4,7-9H2,1-3H3,(H2,20,22,24)(H,21,23,26)
InChIKeyHMKOAOYATLGDOY-UHFFFAOYSA-N
XLogP2.27
TPSA100.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine with MolForge

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

Launch Full Analysis

Related Compounds

CID 136568898
CID 136568898
CID 169163157
CID 169163157
CID 169248686
CID 169248686
CID 170144648
CID 170144648
CID 53546250
CID 53546250
CID 71943122
CID 71943122
CID 97520334
CID 97520334
CID 103623952
CID 103623952
CID 103718664
CID 103718664
CID 103736690
CID 103736690
CID 103826072
CID 103826072
CID 103946638
CID 103946638

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine?
The IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine (CID 109432369) is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine is CCN/C(=N\Cc1nc(C)c(C)o1)NCCNc1nccc(C(F)(F)F)n1.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine?
The InChIKey is HMKOAOYATLGDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N7O/c1-4-20-14(24-9-13-25-10(2)11(3)27-13)22-7-8-23-15-21-6-5-12(26-15)16(17,18)19/h5-6H,4,7-9H2,1-3H3,(H2,20,22,24)(H,21,23,26).
What are the key properties of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine?
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine has a molecular weight of 385.39 g/mol, XLogP of 2.27, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine is sourced from PubChem (CID 109432369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).