N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine

C14H18F3N3O2 — CID 110916050

IUPACN-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESCOc1cc(CNC2=NCCCN2)ccc1OCC(F)(F)F
InChIInChI=1S/C14H18F3N3O2/c1-21-12-7-10(8-20-13-18-5-2-6-19-13)3-4-11(12)22-9-14(15,16)17/h3-4,7H,2,5-6,8-9H2,1H3,(H2,18,19,20)
InChIKeyZNSKTGMLRVVPRY-UHFFFAOYSA-N
MW317.31 g/mol
LogP2.08
Rot. Bonds5

About N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine

N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine (PubChem CID 110916050) has the molecular formula C14H18F3N3O2 and a molecular weight of 317.31 g/mol. Its IUPAC name is N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine.

Molecular Properties

Compound NameN-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
PubChem CID110916050
Molecular FormulaC14H18F3N3O2
Molecular Weight317.31 g/mol
Exact Mass317.14
IUPAC NameN-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESCOc1cc(CNC2=NCCCN2)ccc1OCC(F)(F)F
InChIInChI=1S/C14H18F3N3O2/c1-21-12-7-10(8-20-13-18-5-2-6-19-13)3-4-11(12)22-9-14(15,16)17/h3-4,7H,2,5-6,8-9H2,1H3,(H2,18,19,20)
InChIKeyZNSKTGMLRVVPRY-UHFFFAOYSA-N
XLogP2.08
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine with MolForge

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Related Compounds

N-[(3-fluoro-4-methoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110914500
2-[2-methoxy-4-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenoxy]acetamide;hydroiodide
CID 119113056
N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110914624
N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110917962
1-[(3,4-dimethoxyphenyl)methyl]-2-(1,4,5,6-tetrahydropyrimidin-2-yl)hydrazine
CID 3044563
2,6-dimethoxy-4-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenol
CID 110927517
methyl 2-methoxy-5-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]benzoate;hydroiodide
CID 110930085
2-ethoxy-4-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenol
CID 110935572
N-[(2,5-dimethoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 119112673
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
1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-N-methylmethanamine
CID 43278729

Frequently Asked Questions

What is the IUPAC name of N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The IUPAC name of N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine (CID 110916050) is N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine.
What is the SMILES notation for N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The canonical SMILES for N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine is COc1cc(CNC2=NCCCN2)ccc1OCC(F)(F)F.
What is the InChIKey of N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The InChIKey is ZNSKTGMLRVVPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O2/c1-21-12-7-10(8-20-13-18-5-2-6-19-13)3-4-11(12)22-9-14(15,16)17/h3-4,7H,2,5-6,8-9H2,1H3,(H2,18,19,20).
What are the key properties of N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine has a molecular weight of 317.31 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine is sourced from PubChem (CID 110916050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).