(E)-N-(3,5-dimethyl-2,6-dimethylidene-1-pentylpyrimidin-4-yl)-1-(2-fluorophenyl)propan-2-imine

C22H30FN3 — CID 144707264

IUPAC(E)-N-(3,5-dimethyl-2,6-dimethylidene-1-pentylpyrimidin-4-yl)-1-(2-fluorophenyl)propan-2-imine
SMILESC=C1C(C)=C(/N=C(\C)Cc2ccccc2F)N(C)C(=C)N1CCCCC
InChIInChI=1S/C22H30FN3/c1-7-8-11-14-26-18(4)17(3)22(25(6)19(26)5)24-16(2)15-20-12-9-10-13-21(20)23/h9-10,12-13H,4-5,7-8,11,14-15H2,1-3,6H3/b24-16+
InChIKeyNEABCIIHJZDUTC-LFVJCYFKSA-N
MW355.50 g/mol
LogP5.48
Rot. Bonds7

About (E)-N-(3,5-dimethyl-2,6-dimethylidene-1-pentylpyrimidin-4-yl)-1-(2-fluorophenyl)propan-2-imine

(E)-N-(3,5-dimethyl-2,6-dimethylidene-1-pentylpyrimidin-4-yl)-1-(2-fluorophenyl)propan-2-imine (PubChem CID 144707264) has the molecular formula C22H30FN3 and a molecular weight of 355.50 g/mol. Its IUPAC name is (E)-N-(3,5-dimethyl-2,6-dimethylidene-1-pentylpyrimidin-4-yl)-1-(2-fluorophenyl)propan-2-imine.

Molecular Properties

Compound Name(E)-N-(3,5-dimethyl-2,6-dimethylidene-1-pentylpyrimidin-4-yl)-1-(2-fluorophenyl)propan-2-imine
PubChem CID144707264
Molecular FormulaC22H30FN3
Molecular Weight355.50 g/mol
Exact Mass355.24
IUPAC Name(E)-N-(3,5-dimethyl-2,6-dimethylidene-1-pentylpyrimidin-4-yl)-1-(2-fluorophenyl)propan-2-imine
SMILESC=C1C(C)=C(/N=C(\C)Cc2ccccc2F)N(C)C(=C)N1CCCCC
InChIInChI=1S/C22H30FN3/c1-7-8-11-14-26-18(4)17(3)22(25(6)19(26)5)24-16(2)15-20-12-9-10-13-21(20)23/h9-10,12-13H,4-5,7-8,11,14-15H2,1-3,6H3/b24-16+
InChIKeyNEABCIIHJZDUTC-LFVJCYFKSA-N
XLogP5.48
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.50
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-Fluorophenyl)-1-propan-2-yl-5,6,7,8,9,10,11,12,13,14-decahydrocyclododeca[d]pyrimidin-2-one
CID 21552537
4-(4-Fluorophenyl)-1-prop-2-enyl-5,6,7,8,9,10,11,12-octahydrocyclodeca[d]pyrimidin-2-one
CID 21552552
8-Chloro-6-(2-fluorophenyl)-1-methyl-3,5-dihydroimidazo[1,5-a][1,4]diazepine
CID 22329344
2-[(3-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1H-pyrimido[4,5-d]azepine
CID 68738041
2-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1H-pyrimido[4,5-d]azepine
CID 68741087
4-(4-fluorophenyl)-1-[4-(2H-imidazol-2-yl)butyl]-3,6-dihydro-2H-pyridine
CID 69588161
5-[1-(4-fluorophenyl)ethylideneamino]-N,N,4-trimethylcyclohexa-1,5-dien-1-amine
CID 87918226
(2Z,4Z,7E)-2-N-(1-aminoethenyl)-8-(3,3-dimethylbutan-2-ylideneamino)-2-N-(2,2-dimethylpropyl)-8-(4-fluorophenyl)-7-methyl-6-methylideneocta-2,4,7-triene-2,3-diamine
CID 89367342
(8aS)-2-(4-fluorophenyl)-N,N-dimethyl-8,8a-dihydroquinolin-7-amine
CID 89789321
3-(3,4-difluorophenyl)-7-ethyl-1-methyl-4,8-dihydro-1H-2,7-naphthyridine
CID 91282569
6-[2-(3,4-difluorophenyl)ethyl]-3-ethyl-1-(2-iodo-2-methylpropyl)-5-methyl-2-methylidene-4H-pyrimidine
CID 117790389
(5E)-1-[(2,4-difluoro-6-prop-1-enylphenyl)methyl]-4-ethyl-5,6-di(ethylidene)-2H-pyrimidine
CID 123194917

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3,5-dimethyl-2,6-dimethylidene-1-pentylpyrimidin-4-yl)-1-(2-fluorophenyl)propan-2-imine?
The IUPAC name of (E)-N-(3,5-dimethyl-2,6-dimethylidene-1-pentylpyrimidin-4-yl)-1-(2-fluorophenyl)propan-2-imine (CID 144707264) is (E)-N-(3,5-dimethyl-2,6-dimethylidene-1-pentylpyrimidin-4-yl)-1-(2-fluorophenyl)propan-2-imine.
What is the SMILES notation for (E)-N-(3,5-dimethyl-2,6-dimethylidene-1-pentylpyrimidin-4-yl)-1-(2-fluorophenyl)propan-2-imine?
The canonical SMILES for (E)-N-(3,5-dimethyl-2,6-dimethylidene-1-pentylpyrimidin-4-yl)-1-(2-fluorophenyl)propan-2-imine is C=C1C(C)=C(/N=C(\C)Cc2ccccc2F)N(C)C(=C)N1CCCCC.
What is the InChIKey of (E)-N-(3,5-dimethyl-2,6-dimethylidene-1-pentylpyrimidin-4-yl)-1-(2-fluorophenyl)propan-2-imine?
The InChIKey is NEABCIIHJZDUTC-LFVJCYFKSA-N. The full InChI is InChI=1S/C22H30FN3/c1-7-8-11-14-26-18(4)17(3)22(25(6)19(26)5)24-16(2)15-20-12-9-10-13-21(20)23/h9-10,12-13H,4-5,7-8,11,14-15H2,1-3,6H3/b24-16+.
What are the key properties of (E)-N-(3,5-dimethyl-2,6-dimethylidene-1-pentylpyrimidin-4-yl)-1-(2-fluorophenyl)propan-2-imine?
(E)-N-(3,5-dimethyl-2,6-dimethylidene-1-pentylpyrimidin-4-yl)-1-(2-fluorophenyl)propan-2-imine has a molecular weight of 355.50 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3,5-dimethyl-2,6-dimethylidene-1-pentylpyrimidin-4-yl)-1-(2-fluorophenyl)propan-2-imine is sourced from PubChem (CID 144707264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).