N-[[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-1-methyl-5,6-dihydro-4H-pyrimidin-2-amine

C13H14F5N3 — CID 122096128

IUPACN-[[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-1-methyl-5,6-dihydro-4H-pyrimidin-2-amine
SMILESCN1CCCN=C1NCc1cc(F)c(C(F)(F)F)cc1F
InChIInChI=1S/C13H14F5N3/c1-21-4-2-3-19-12(21)20-7-8-5-11(15)9(6-10(8)14)13(16,17)18/h5-6H,2-4,7H2,1H3,(H,19,20)
InChIKeyNDEDYONLAHBXAR-UHFFFAOYSA-N
MW307.27 g/mol
LogP2.76
Rot. Bonds2

About N-[[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-1-methyl-5,6-dihydro-4H-pyrimidin-2-amine

N-[[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-1-methyl-5,6-dihydro-4H-pyrimidin-2-amine (PubChem CID 122096128) has the molecular formula C13H14F5N3 and a molecular weight of 307.27 g/mol. Its IUPAC name is N-[[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-1-methyl-5,6-dihydro-4H-pyrimidin-2-amine.

Molecular Properties

Compound NameN-[[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-1-methyl-5,6-dihydro-4H-pyrimidin-2-amine
PubChem CID122096128
Molecular FormulaC13H14F5N3
Molecular Weight307.27 g/mol
Exact Mass307.11
IUPAC NameN-[[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-1-methyl-5,6-dihydro-4H-pyrimidin-2-amine
SMILESCN1CCCN=C1NCc1cc(F)c(C(F)(F)F)cc1F
InChIInChI=1S/C13H14F5N3/c1-21-4-2-3-19-12(21)20-7-8-5-11(15)9(6-10(8)14)13(16,17)18/h5-6H,2-4,7H2,1H3,(H,19,20)
InChIKeyNDEDYONLAHBXAR-UHFFFAOYSA-N
XLogP2.76
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Bethanidine
CID 2368
4-(Benzylamino)-6-(dimethylamino)-1,3,5-triazine-2-thiol
CID 976872
N-[3-(Pyrrolidin-1-yl)propyl]-N'-{[4-(trifluoromethyl)phenyl]methyl}guanidine
CID 9799197
[3-(phenylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]cyanamide
CID 944503
N-Benzyl-N''-cyano-N'-methylguanidine
CID 373919
2-[4-(Trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine
CID 101477526
2-Benzyl-1,3-dimethylguanidine monohydriodide
CID 6451459
2-(2-Fluoro-4-methylphenyl)-1,4,5,6-tetrahydropyrimidine
CID 129104170
1-Benzyl-2-[(3-fluorophenyl)methyl]guanidine
CID 44220657
Benzyl-dimethyl-guanidin
CID 21549721
2-Benzyl-1-[(4-fluorophenyl)methyl]guanidine
CID 47042983
2-[(4-Fluorophenyl)methyl]-1-(2-methylpropyl)guanidine
CID 62363937

Frequently Asked Questions

What is the IUPAC name of N-[[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-1-methyl-5,6-dihydro-4H-pyrimidin-2-amine?
The IUPAC name of N-[[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-1-methyl-5,6-dihydro-4H-pyrimidin-2-amine (CID 122096128) is N-[[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-1-methyl-5,6-dihydro-4H-pyrimidin-2-amine.
What is the SMILES notation for N-[[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-1-methyl-5,6-dihydro-4H-pyrimidin-2-amine?
The canonical SMILES for N-[[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-1-methyl-5,6-dihydro-4H-pyrimidin-2-amine is CN1CCCN=C1NCc1cc(F)c(C(F)(F)F)cc1F.
What is the InChIKey of N-[[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-1-methyl-5,6-dihydro-4H-pyrimidin-2-amine?
The InChIKey is NDEDYONLAHBXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F5N3/c1-21-4-2-3-19-12(21)20-7-8-5-11(15)9(6-10(8)14)13(16,17)18/h5-6H,2-4,7H2,1H3,(H,19,20).
What are the key properties of N-[[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-1-methyl-5,6-dihydro-4H-pyrimidin-2-amine?
N-[[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-1-methyl-5,6-dihydro-4H-pyrimidin-2-amine has a molecular weight of 307.27 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-1-methyl-5,6-dihydro-4H-pyrimidin-2-amine is sourced from PubChem (CID 122096128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).