(5E,6E)-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-ethylidene-5-(2-fluoroprop-2-enylidene)-2-methylpyrimidin-4-amine

C18H17F4N3 — CID 156726457

IUPAC(5E,6E)-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-ethylidene-5-(2-fluoroprop-2-enylidene)-2-methylpyrimidin-4-amine
SMILESC=C(F)/C=c1/c(NCc2cccc(C(F)F)c2F)nc(C)n/c1=C/C
InChIInChI=1S/C18H17F4N3/c1-4-15-14(8-10(2)19)18(25-11(3)24-15)23-9-12-6-5-7-13(16(12)20)17(21)22/h4-8,17H,2,9H2,1,3H3,(H,23,24,25)/b14-8+,15-4-
InChIKeyHQVWMJHZOFENFN-ZUYISZTMSA-N
MW351.35 g/mol
LogP3.54
Rot. Bonds5

About (5E,6E)-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-ethylidene-5-(2-fluoroprop-2-enylidene)-2-methylpyrimidin-4-amine

(5E,6E)-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-ethylidene-5-(2-fluoroprop-2-enylidene)-2-methylpyrimidin-4-amine (PubChem CID 156726457) has the molecular formula C18H17F4N3 and a molecular weight of 351.35 g/mol. Its IUPAC name is (5E,6E)-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-ethylidene-5-(2-fluoroprop-2-enylidene)-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name(5E,6E)-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-ethylidene-5-(2-fluoroprop-2-enylidene)-2-methylpyrimidin-4-amine
PubChem CID156726457
Molecular FormulaC18H17F4N3
Molecular Weight351.35 g/mol
Exact Mass351.14
IUPAC Name(5E,6E)-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-ethylidene-5-(2-fluoroprop-2-enylidene)-2-methylpyrimidin-4-amine
SMILESC=C(F)/C=c1/c(NCc2cccc(C(F)F)c2F)nc(C)n/c1=C/C
InChIInChI=1S/C18H17F4N3/c1-4-15-14(8-10(2)19)18(25-11(3)24-15)23-9-12-6-5-7-13(16(12)20)17(21)22/h4-8,17H,2,9H2,1,3H3,(H,23,24,25)/b14-8+,15-4-
InChIKeyHQVWMJHZOFENFN-ZUYISZTMSA-N
XLogP3.54
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

butane;N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine
CID 177000532
N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2,7-dimethyl-6-piperidin-4-ylpyrido[2,3-d]pyrimidin-4-amine
CID 164918483
4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2,8-dimethyl-6-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyrimidin-7-one
CID 156737193
4-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-methyl-6-(1-oxo-1λ5-phospholan-1-yl)-7-N-propan-2-ylquinazoline-4,7-diamine
CID 167166327
7-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-methyl-6-[methylidene-(1-methylpiperidin-4-yl)-λ4-sulfanyl]pyrido[2,3-d]pyrimidin-4-amine;ethane
CID 164918816
6-[2-(2,2-difluorocyclopropyl)oxyethoxy]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methylquinazolin-4-amine
CID 170146775
4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methyl-6-(1-methylpiperidin-4-yl)sulfonylpyrido[2,3-d]pyrimidine-7-carbonitrile
CID 164918820
N-[[3-(difluoromethyl)-2-methylphenyl]methyl]prop-1-en-2-amine
CID 166548662
4-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2,7-dimethyl-8-oxopyrido[3,4-d]pyrimidin-6-yl]thiane-4-carbonitrile
CID 166546236
(4E,5E)-5-ethylidene-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-4-[2-(methylamino)prop-2-enylidene]pyridazin-3-amine;oxolane
CID 166548633
1-[7-(2,2-difluoroethoxy)-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-N,4-dimethylpiperidine-4-carboxamide
CID 167185232
[2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-fluoro-1-methylazetidin-3-yl)methanone;ethane
CID 155687449

Frequently Asked Questions

What is the IUPAC name of (5E,6E)-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-ethylidene-5-(2-fluoroprop-2-enylidene)-2-methylpyrimidin-4-amine?
The IUPAC name of (5E,6E)-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-ethylidene-5-(2-fluoroprop-2-enylidene)-2-methylpyrimidin-4-amine (CID 156726457) is (5E,6E)-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-ethylidene-5-(2-fluoroprop-2-enylidene)-2-methylpyrimidin-4-amine.
What is the SMILES notation for (5E,6E)-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-ethylidene-5-(2-fluoroprop-2-enylidene)-2-methylpyrimidin-4-amine?
The canonical SMILES for (5E,6E)-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-ethylidene-5-(2-fluoroprop-2-enylidene)-2-methylpyrimidin-4-amine is C=C(F)/C=c1/c(NCc2cccc(C(F)F)c2F)nc(C)n/c1=C/C.
What is the InChIKey of (5E,6E)-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-ethylidene-5-(2-fluoroprop-2-enylidene)-2-methylpyrimidin-4-amine?
The InChIKey is HQVWMJHZOFENFN-ZUYISZTMSA-N. The full InChI is InChI=1S/C18H17F4N3/c1-4-15-14(8-10(2)19)18(25-11(3)24-15)23-9-12-6-5-7-13(16(12)20)17(21)22/h4-8,17H,2,9H2,1,3H3,(H,23,24,25)/b14-8+,15-4-.
What are the key properties of (5E,6E)-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-ethylidene-5-(2-fluoroprop-2-enylidene)-2-methylpyrimidin-4-amine?
(5E,6E)-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-ethylidene-5-(2-fluoroprop-2-enylidene)-2-methylpyrimidin-4-amine has a molecular weight of 351.35 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,6E)-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-ethylidene-5-(2-fluoroprop-2-enylidene)-2-methylpyrimidin-4-amine is sourced from PubChem (CID 156726457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).