N-[[2-methoxy-6-(trifluoromethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide

C13H17F3IN3O2 — CID 120967403

IUPACN-[[2-methoxy-6-(trifluoromethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
SMILESCOc1cccc(OC(F)(F)F)c1CNC1=NCCCN1.I
InChIInChI=1S/C13H16F3N3O2.HI/c1-20-10-4-2-5-11(21-13(14,15)16)9(10)8-19-12-17-6-3-7-18-12;/h2,4-5H,3,6-8H2,1H3,(H2,17,18,19);1H
InChIKeyDOJNXMHYIPXVLZ-UHFFFAOYSA-N
MW431.20 g/mol
LogP2.65
Rot. Bonds4

About N-[[2-methoxy-6-(trifluoromethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide

N-[[2-methoxy-6-(trifluoromethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide (PubChem CID 120967403) has the molecular formula C13H17F3IN3O2 and a molecular weight of 431.20 g/mol. Its IUPAC name is N-[[2-methoxy-6-(trifluoromethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide.

Molecular Properties

Compound NameN-[[2-methoxy-6-(trifluoromethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
PubChem CID120967403
Molecular FormulaC13H17F3IN3O2
Molecular Weight431.20 g/mol
Exact Mass431.03
IUPAC NameN-[[2-methoxy-6-(trifluoromethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
SMILESCOc1cccc(OC(F)(F)F)c1CNC1=NCCCN1.I
InChIInChI=1S/C13H16F3N3O2.HI/c1-20-10-4-2-5-11(21-13(14,15)16)9(10)8-19-12-17-6-3-7-18-12;/h2,4-5H,3,6-8H2,1H3,(H2,17,18,19);1H
InChIKeyDOJNXMHYIPXVLZ-UHFFFAOYSA-N
XLogP2.65
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.20
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-fluoro-4-methoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110914500
N-[(2,4,5-trimethoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 110914310
N-[(2,5-dimethoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 119112672
N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110916050
N-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 119112774
N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110917962
N-[(2,5-dimethoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 119112673
2,6-dimethoxy-4-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenol
CID 110927517
N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 110935350
N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 111105589
methyl 2-methoxy-5-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]benzoate;hydroiodide
CID 110930085
N-[3-(2-methoxyphenoxy)propyl]-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)propane-1,3-diamine
CID 18980285

Frequently Asked Questions

What is the IUPAC name of N-[[2-methoxy-6-(trifluoromethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
The IUPAC name of N-[[2-methoxy-6-(trifluoromethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide (CID 120967403) is N-[[2-methoxy-6-(trifluoromethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide.
What is the SMILES notation for N-[[2-methoxy-6-(trifluoromethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
The canonical SMILES for N-[[2-methoxy-6-(trifluoromethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide is COc1cccc(OC(F)(F)F)c1CNC1=NCCCN1.I.
What is the InChIKey of N-[[2-methoxy-6-(trifluoromethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
The InChIKey is DOJNXMHYIPXVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2.HI/c1-20-10-4-2-5-11(21-13(14,15)16)9(10)8-19-12-17-6-3-7-18-12;/h2,4-5H,3,6-8H2,1H3,(H2,17,18,19);1H.
What are the key properties of N-[[2-methoxy-6-(trifluoromethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
N-[[2-methoxy-6-(trifluoromethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide has a molecular weight of 431.20 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-methoxy-6-(trifluoromethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide is sourced from PubChem (CID 120967403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).