N'-ethenylethane-1,2-diamine;fluoromethane;2-[(4-fluorophenyl)methylsulfanyl]-4-methylidene-5-propyl-1-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]pyrimidine

C35H41F5N4S — CID 142080949

IUPACN'-ethenylethane-1,2-diamine;fluoromethane;2-[(4-fluorophenyl)methylsulfanyl]-4-methylidene-5-propyl-1-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]pyrimidine
SMILESC=C1N=C(SCc2ccc(F)cc2)N(CCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C=C1CCC.C=CNCCN.CF
InChIInChI=1S/C30H28F4N2S.C4H10N2.CH3F/c1-3-4-26-19-36(29(35-21(26)2)37-20-23-7-15-28(31)16-8-23)18-17-22-5-9-24(10-6-22)25-11-13-27(14-12-25)30(32,33)34;1-2-6-4-3-5;1-2/h5-16,19H,2-4,17-18,20H2,1H3;2,6H,1,3-5H2;1H3
InChIKeyBMRILJZJVVSZKE-UHFFFAOYSA-N
MW644.80 g/mol
LogP9.12
Rot. Bonds11

About N'-ethenylethane-1,2-diamine;fluoromethane;2-[(4-fluorophenyl)methylsulfanyl]-4-methylidene-5-propyl-1-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]pyrimidine

N'-ethenylethane-1,2-diamine;fluoromethane;2-[(4-fluorophenyl)methylsulfanyl]-4-methylidene-5-propyl-1-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]pyrimidine (PubChem CID 142080949) has the molecular formula C35H41F5N4S and a molecular weight of 644.80 g/mol. Its IUPAC name is N'-ethenylethane-1,2-diamine;fluoromethane;2-[(4-fluorophenyl)methylsulfanyl]-4-methylidene-5-propyl-1-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]pyrimidine.

Molecular Properties

Compound NameN'-ethenylethane-1,2-diamine;fluoromethane;2-[(4-fluorophenyl)methylsulfanyl]-4-methylidene-5-propyl-1-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]pyrimidine
PubChem CID142080949
Molecular FormulaC35H41F5N4S
Molecular Weight644.80 g/mol
Exact Mass644.30
IUPAC NameN'-ethenylethane-1,2-diamine;fluoromethane;2-[(4-fluorophenyl)methylsulfanyl]-4-methylidene-5-propyl-1-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]pyrimidine
SMILESC=C1N=C(SCc2ccc(F)cc2)N(CCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C=C1CCC.C=CNCCN.CF
InChIInChI=1S/C30H28F4N2S.C4H10N2.CH3F/c1-3-4-26-19-36(29(35-21(26)2)37-20-23-7-15-28(31)16-8-23)18-17-22-5-9-24(10-6-22)25-11-13-27(14-12-25)30(32,33)34;1-2-6-4-3-5;1-2/h5-16,19H,2-4,17-18,20H2,1H3;2,6H,1,3-5H2;1H3
InChIKeyBMRILJZJVVSZKE-UHFFFAOYSA-N
XLogP9.12
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.80
LogP ≤ 59.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S,5R)-4,5-diphenyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole
CID 59655404
(4R,5S)-4,5-diphenyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole
CID 68568453
4,5-diphenyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole
CID 68568456
(2S)-1-[[5-[3-[(Z)-2-aminoethenyl]-4-ethenylphenyl]-4-(4-fluorophenyl)-1,3-thiazolidin-2-ylidene]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-amine
CID 136429702
(2S)-1-[[5-[3-[(Z)-2-aminoethenyl]-4-ethenylphenyl]-4-(3,4-difluorophenyl)-1,3-thiazolidin-2-ylidene]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-amine
CID 136429712
6-[[4-fluoro-2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazine
CID 142560665
N-(2-aminoethyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methylidene-5-(2-methylpropyl)pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 142080943
2-[(4-Fluorophenyl)methylsulfanyl]-4-methylidene-5-propyl-1-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]pyrimidine
CID 142080950
1-[2-[4-(4-chlorophenyl)phenyl]ethyl]-5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-4-methylidenepyrimidine;ethane;N'-ethenylethane-1,2-diamine
CID 142080931

Frequently Asked Questions

What is the IUPAC name of N'-ethenylethane-1,2-diamine;fluoromethane;2-[(4-fluorophenyl)methylsulfanyl]-4-methylidene-5-propyl-1-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]pyrimidine?
The IUPAC name of N'-ethenylethane-1,2-diamine;fluoromethane;2-[(4-fluorophenyl)methylsulfanyl]-4-methylidene-5-propyl-1-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]pyrimidine (CID 142080949) is N'-ethenylethane-1,2-diamine;fluoromethane;2-[(4-fluorophenyl)methylsulfanyl]-4-methylidene-5-propyl-1-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]pyrimidine.
What is the SMILES notation for N'-ethenylethane-1,2-diamine;fluoromethane;2-[(4-fluorophenyl)methylsulfanyl]-4-methylidene-5-propyl-1-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]pyrimidine?
The canonical SMILES for N'-ethenylethane-1,2-diamine;fluoromethane;2-[(4-fluorophenyl)methylsulfanyl]-4-methylidene-5-propyl-1-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]pyrimidine is C=C1N=C(SCc2ccc(F)cc2)N(CCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C=C1CCC.C=CNCCN.CF.
What is the InChIKey of N'-ethenylethane-1,2-diamine;fluoromethane;2-[(4-fluorophenyl)methylsulfanyl]-4-methylidene-5-propyl-1-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]pyrimidine?
The InChIKey is BMRILJZJVVSZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F4N2S.C4H10N2.CH3F/c1-3-4-26-19-36(29(35-21(26)2)37-20-23-7-15-28(31)16-8-23)18-17-22-5-9-24(10-6-22)25-11-13-27(14-12-25)30(32,33)34;1-2-6-4-3-5;1-2/h5-16,19H,2-4,17-18,20H2,1H3;2,6H,1,3-5H2;1H3.
What are the key properties of N'-ethenylethane-1,2-diamine;fluoromethane;2-[(4-fluorophenyl)methylsulfanyl]-4-methylidene-5-propyl-1-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]pyrimidine?
N'-ethenylethane-1,2-diamine;fluoromethane;2-[(4-fluorophenyl)methylsulfanyl]-4-methylidene-5-propyl-1-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]pyrimidine has a molecular weight of 644.80 g/mol, XLogP of 9.12, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethenylethane-1,2-diamine;fluoromethane;2-[(4-fluorophenyl)methylsulfanyl]-4-methylidene-5-propyl-1-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]pyrimidine is sourced from PubChem (CID 142080949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).