N'-[1-[(3,4-difluorophenyl)methyl]-5-fluoro-2H-pyrimidin-4-yl]-N,N-dimethylmethanimidamide

C14H15F3N4 — CID 123972546

IUPACN'-[1-[(3,4-difluorophenyl)methyl]-5-fluoro-2H-pyrimidin-4-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/C1=NCN(Cc2ccc(F)c(F)c2)C=C1F
InChIInChI=1S/C14H15F3N4/c1-20(2)8-18-14-13(17)7-21(9-19-14)6-10-3-4-11(15)12(16)5-10/h3-5,7-8H,6,9H2,1-2H3/b18-8+
InChIKeyZIDPKFSNCLKXQX-QGMBQPNBSA-N
MW296.30 g/mol
LogP2.54
Rot. Bonds3

About N'-[1-[(3,4-difluorophenyl)methyl]-5-fluoro-2H-pyrimidin-4-yl]-N,N-dimethylmethanimidamide

N'-[1-[(3,4-difluorophenyl)methyl]-5-fluoro-2H-pyrimidin-4-yl]-N,N-dimethylmethanimidamide (PubChem CID 123972546) has the molecular formula C14H15F3N4 and a molecular weight of 296.30 g/mol. Its IUPAC name is N'-[1-[(3,4-difluorophenyl)methyl]-5-fluoro-2H-pyrimidin-4-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[1-[(3,4-difluorophenyl)methyl]-5-fluoro-2H-pyrimidin-4-yl]-N,N-dimethylmethanimidamide
PubChem CID123972546
Molecular FormulaC14H15F3N4
Molecular Weight296.30 g/mol
Exact Mass296.12
IUPAC NameN'-[1-[(3,4-difluorophenyl)methyl]-5-fluoro-2H-pyrimidin-4-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/C1=NCN(Cc2ccc(F)c(F)c2)C=C1F
InChIInChI=1S/C14H15F3N4/c1-20(2)8-18-14-13(17)7-21(9-19-14)6-10-3-4-11(15)12(16)5-10/h3-5,7-8H,6,9H2,1-2H3/b18-8+
InChIKeyZIDPKFSNCLKXQX-QGMBQPNBSA-N
XLogP2.54
TPSA31.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-Difluoro-benzyl)-1H-pyrimidine-2-thione
CID 23057296
1-[(3-Fluorophenyl)methyl]pyrimidine-2-thione
CID 23057300
1-[(4-Fluorophenyl)methyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrochloride
CID 56679009
1-[(3-Fluorophenyl)methyl]-5-methylpyridin-2-imine;hydrobromide
CID 71674687
[1-[(2-Fluorophenyl)methyl]-2-pyridinylidene]cyanamide
CID 19815499
4-(4-fluorophenyl)-7-methyl-2,2-bis(trifluoromethyl)-2H-pyrido[1,2-a][1,3,5]triazine
CID 564217
4-(4-fluorophenyl)-9-methyl-2,2-bis(trifluoromethyl)-2H-pyrido[1,2-a][1,3,5]triazine
CID 564218
N,N-diethyl-N'-trifluoromethylbenzamidine
CID 129810631
1-benzyl-3-(difluoromethyl)-2H-imidazol-3-ium-2-ide
CID 134859404
N,N-diethyl-N'-(trifluoromethyl)benzenecarboximidamide
CID 176438510
Pyrimidine, 1-benzyl-1,2-dihydro-2-methylimino-
CID 134112913
Pyrimidine, 1-benzyl-1,2-dihydro-2-isopropylimino-
CID 171383865

Frequently Asked Questions

What is the IUPAC name of N'-[1-[(3,4-difluorophenyl)methyl]-5-fluoro-2H-pyrimidin-4-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[1-[(3,4-difluorophenyl)methyl]-5-fluoro-2H-pyrimidin-4-yl]-N,N-dimethylmethanimidamide (CID 123972546) is N'-[1-[(3,4-difluorophenyl)methyl]-5-fluoro-2H-pyrimidin-4-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[1-[(3,4-difluorophenyl)methyl]-5-fluoro-2H-pyrimidin-4-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[1-[(3,4-difluorophenyl)methyl]-5-fluoro-2H-pyrimidin-4-yl]-N,N-dimethylmethanimidamide is CN(C)/C=N/C1=NCN(Cc2ccc(F)c(F)c2)C=C1F.
What is the InChIKey of N'-[1-[(3,4-difluorophenyl)methyl]-5-fluoro-2H-pyrimidin-4-yl]-N,N-dimethylmethanimidamide?
The InChIKey is ZIDPKFSNCLKXQX-QGMBQPNBSA-N. The full InChI is InChI=1S/C14H15F3N4/c1-20(2)8-18-14-13(17)7-21(9-19-14)6-10-3-4-11(15)12(16)5-10/h3-5,7-8H,6,9H2,1-2H3/b18-8+.
What are the key properties of N'-[1-[(3,4-difluorophenyl)methyl]-5-fluoro-2H-pyrimidin-4-yl]-N,N-dimethylmethanimidamide?
N'-[1-[(3,4-difluorophenyl)methyl]-5-fluoro-2H-pyrimidin-4-yl]-N,N-dimethylmethanimidamide has a molecular weight of 296.30 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[(3,4-difluorophenyl)methyl]-5-fluoro-2H-pyrimidin-4-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 123972546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).